METHYLENE BLUE

General Information

From www.fda.gov

2D Structure
CID	6099
IUPAC Name	[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
InChI	InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1
InChI Key	CXKWCBBOMKCUKX-UHFFFAOYSA-M
Canonical SMILES	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]
Molecular Formula	C16H18ClN3S
Wikipedia	methylene blue anhydrous

From Pubchem

Property Name	Property Value
Molecular Weight	319.851
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	483.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 A A B E A A A A A A A A A A A A A A A A A A A A A A A w Q I A A A A A A A A C B A A A A H A Q A A A A A C A i B U A Q y w Y M A A A i g A S R i R A C C A A A h C h A I i B w Y Z J g I I C L g k Z G E I A x g g A B o y A c Q A A A A A A C A A C A A A Q A A A Q A A Q A A C A A A A A A A A A A = =
Topological Polar Surface Area	43.9
Monoisotopic Mass	319.091
Exact Mass	319.091
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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	2

From Pubchem

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiazines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazines
Alternative Parents	Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzothiazine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Heteroaromatic compound - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

From ClassyFire

General Function:: Heme binding
Specific Function:: Has guanylyl cyclase on binding to the beta-1 subunit.Isoform 2 acts as a negative regulator of guanylyl cyclase activity as it forms non-functional heterodimers with the beta subunits.
Gene Name:: GUCY1A2
Uniprot ID:: P33402
Molecular Weight:: 81749.185 Da

General Function:: Tetrahydrobiopterin binding
Specific Function:: Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. Probably has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such SRR.
Gene Name:: NOS1
Uniprot ID:: P29475
Molecular Weight:: 160969.095 Da

From T3DB