4,4'BIS(4-ANILINO-6-METHYLETHANOLAMINE-ALPHA-TRIAZIN-2-YLAMINO)-2,2'-STILBENE DISULFONIC ACID, DISODIUM SALT

General Information

Mainterm	4,4'BIS(4-ANILINO-6-METHYLETHANOLAMINE-ALPHA-TRIAZIN-2-YLAMINO)-2,2'-STILBENE DISULFONIC ACID, DISODIUM SALT
CAS Reg.No.(or other ID)	13863-31-5
Regnum	178.3297

From www.fda.gov

Computed Descriptors

2D Structure
CID	6433586
IUPAC Name	disodium;5-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
InChI	InChI=1S/C38H40N12O8S2.2Na/c1-49(19-21-51)37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(23-29)59(53,54)55)13-14-26-16-18-30(24-32(26)60(56,57)58)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)50(2)20-22-52;;/h3-18,23-24,51-52H,19-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48);;/q;2*+1/p-2/b14-13+;;
InChI Key	VVYVUOFMPAXVCH-QDBORUFSSA-L
Canonical SMILES	CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(C)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6.[Na+].[Na+]
Molecular Formula	C38H38N12Na2O8S2
Wikipedia	tinopal 5bm

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	900.898
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	16
Complexity	1410.0
CACTVS Substructure Key Fingerprint	A A A D c f B / / D B g A A A A A A A A A A A A A A A A A A A A A A A 8 e M G C A A A A A A A B 9 A A A H g Q Q C A A A D A j h 2 A Y z 0 Y f I E g K g A i R C Z H D C A E k h A o A J i B g I Z I i K O C L A m Z G E I A x o k A J Y y C c Q g A A O C A A A A C A E A A A Q A A A A Q A g A A A A A A A A A A A = =
Topological Polar Surface Area	304.0
Monoisotopic Mass	900.217
Exact Mass	900.217
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	62
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Stilbenes
Subclass	Sulfonated stilbenes
Intermediate Tree Nodes	Not available
Direct Parent	Sulfonated stilbenes
Alternative Parents	Organopnictogen compounds Benzenesulfonyl compounds Styrenes Alkanolamines Sulfonyls Primary alcohols Hydrocarbon derivatives Organic zwitterions Secondary amines 1,3,5-triazines Organic oxides Dialkylarylamines Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Organosulfonic acids N-aliphatic s-triazines Azacyclic compounds Heteroaromatic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Sulfonated stilbene - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Styrene - Dialkylarylamine - Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - N-aliphatic s-triazine - Monocyclic benzene moiety - Triazine - Benzenoid - 1,3,5-triazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Organic alkali metal salt - Organoheterocyclic compound - Secondary amine - Azacycle - Alkanolamine - Organic salt - Organic oxide - Organic nitrogen compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organopnictogen compound - Amine - Organic zwitterion - Organic sodium salt - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

From ClassyFire