D&C Green No. 5

General Information

Mainterm	D&C Green No. 5
CAS Reg.No.(or other ID)	4403-90-1
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	20431
IUPAC Name	disodium;5-methyl-2-[[4-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
InChI	InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChI Key	FPAYXBWMYIMERV-UHFFFAOYSA-L
Canonical SMILES	CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)[O-])C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C28H20N2Na2O8S2
Wikipedia	D&c green no. 5

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	622.574
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Complexity	1060.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 P 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 w Y M G D A A A A A A D B V A A A H g Q Q A A A A D A y B 2 A A y w Y L A A A K I A q R S Q H D C A E A l A g A I i B 0 A Z M g I I H r A l Z G E I Y h g k A D I y c c d i M C O i A C A w A A S A Q C Q A Q W A A C Q C A A A A A A A A A A = =
Topological Polar Surface Area	189.0
Monoisotopic Mass	622.046
Exact Mass	622.046
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	42
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Anthracenes
Subclass	Anthraquinones
Intermediate Tree Nodes	Not available
Direct Parent	Anthraquinones
Alternative Parents	Organopnictogen compounds Aminotoluenes Aniline and substituted anilines Sulfonyls Hydrocarbon derivatives Aryl ketones Organic oxides Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Vinylogous amides Organosulfonic acids Secondary amines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	9,10-anthraquinone - Anthraquinone - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aryl ketone - Aniline or substituted anilines - Aminotoluene - Toluene - Monocyclic benzene moiety - Organosulfonic acid - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Ketone - Secondary amine - Organic alkali metal salt - Amine - Organic salt - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

From ClassyFire