6-[3,3-dimethyl-2-[(E)-2-phenylazanylbut-1-enyl]-6-sulfo-benzo[e]indol-3-ium-1-yl]hexanoic acid

Systemtic Name: 6-[3,3-dimethyl-2-[(E)-2-phenylazanylbut-1-enyl]-6-sulfo-benzo[e]indol-3-ium-1-yl]hexanoic acid Openeye Name: 6-[2-[(E)-2-anilinobut-1-enyl]-3,3-dimethyl-6-sulfo-benzo[e]indol-3-ium-1-yl]hexanoic acid CAS Name: 6-[2-[(E)-2-anilinobut-1-enyl]-3,3-dimethyl-6-sulfo-1-benzo[e]indol-3-iumyl]hexanoic acid IUPAC Name: 6-[2-[(E)-2-anilinobut-1-enyl]-3,3-dimethyl-6-sulfobenzo[e]indol-3-ium-1-yl]hexanoic acid Traditional Name: 6-[2-[(E)-2-anilinobut-1-enyl]-3,3-dimethyl-6-sulfo-benz[e]indol-3-ium-1-yl]hexanoic acid Formula: C30H35N2O5S+ MolecularWeight: 535.6743

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=C(C2=C([N+]1(C)C)C=CC3=C2C=CC=C3S(=O)(=O)O)CCCCCC(=O)O)NC4=CC=CC=C4

Isomeric SMILES

CC/C(=C\C1=C(C2=C([N+]1(C)C)C=CC3=C2C=CC=C3S(=O)(=O)O)CCCCCC(=O)O)/NC4=CC=CC=C4

InChI

InChI=1S/C30H34N2O5S/c1-4-21(31-22-12-7-5-8-13-22)20-27-25(14-9-6-10-17-29(33)34)30-24-15-11-16-28(38(35,36)37)23(24)18-19-26(30)32(27,2)3/h5,7-8,11-13,15-16,18-20,31H,4,6,9-10,14,17H2,1-3H3,(H-,33,34,35,36,37)/p+1/b21-20+