ISDA: 9VTY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETV

IUPAC Name: 2-[2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid

Formal Charge: 2

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2[nH+]c3ccc(-c4[nH+]c5ccccc5s4)cc3s2)cc1

InChI: InChI=1S/C20H12N2S2/c1-2-6-13(7-3-1)19-22-16-11-10-14(12-18(16)24-19)20-21-15-8-4-5-9-17(15)23-20/h1-12H/p+2

InChI Key: AXJRIAJNPCLWAM-UHFFFAOYSA-P

Physiochemical Descriptor:

Formula: C25 H25 N3 O3 S3

Molecular weight: 511.679

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H24N3O3S3/c1-15-6-12-20-22(23(15)34(29,30)31)33-25(28(20)5)17-9-13-19-21(14-17)32-24(27(19)4)16-7-10-18(11-8-16)26(2)3/h6-14H,1-5H3/q+1/p+1
InChIKey	InChI	1.06	TZALECNALKOBPY-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(cc1)c2sc3cc(ccc3[n+]2C)c4sc5c(ccc(C)c5[S](O)(=O)=O)[n+]4C
SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)c2sc3cc(ccc3[n+]2C)c4sc5c(ccc(C)c5[S](O)(=O)=O)[n+]4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1S(=O)(=O)O)sc([n+]2C)c3ccc4c(c3)sc([n+]4C)c5ccc(cc5)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1S(=O)(=O)O)sc([n+]2C)c3ccc4c(c3)sc([n+]4C)c5ccc(cc5)N(C)C