3-[(2Z)-2-[[6-methyl-1-(3-sulfonatopropyl)quinolin-1-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-2-[[6-methyl-1-(3-sulfonatopropyl)quinolin-1-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[[6-methyl-1-(3-sulfonatopropyl)quinolin-1-ium-2-yl]methylene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[[6-methyl-1-(3-sulfonatopropyl)-2-quinolin-1-iumyl]methylidene]-5-(1-pyrrolyl)-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[[6-methyl-1-(3-sulfonatopropyl)quinolin-1-ium-2-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[[6-methyl-1-(3-sulfonatopropyl)quinolin-1-ium-2-yl]methylene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C28H28N3O6S3- MolecularWeight: 598.73342

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)[N+](=C(C=C2)C=C3N(C4=C(S3)C=CC(=C4)N5C=CC=C5)CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1)[N+](=C(C=C2)/C=C\3/N(C4=C(S3)C=CC(=C4)N5C=CC=C5)CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-]

InChI

InChI=1S/C28H29N3O6S3/c1-21-6-10-25-22(18-21)7-8-24(30(25)14-4-16-39(32,33)34)20-28-31(15-5-17-40(35,36)37)26-19-23(9-11-27(26)38-28)29-12-2-3-13-29/h2-3,6-13,18-20H,4-5,14-17H2,1H3,(H-,32,33,34,35,36,37)/p-1