4-[2-[(E)-2-[3-chloranyl-5-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]phenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid

Systemtic Name: 4-[2-[(E)-2-[3-chloranyl-5-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]phenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid Openeye Name: 4-[2-[(E)-2-[3-chloro-5-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]vinyl]phenyl]vinyl]-3,3-dimethyl-indolin-1-yl]butane-1-sulfonic acid CAS Name: 4-[2-[(E)-2-[3-chloro-5-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-2-indol-1-iumyl]ethenyl]phenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]-1-butanesulfonic acid IUPAC Name: 4-[2-[(E)-2-[3-chloro-5-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]phenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]butane-1-sulfonic acid Traditional Name: 4-[2-[(E)-2-[3-chloro-5-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]vinyl]phenyl]vinyl]-3,3-dimethyl-indolin-1-yl]butane-1-sulfonic acid Formula: C38H46ClN2O6S2+ MolecularWeight: 726.36464

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N(C2=CC=CC=C21)CCCCS(=O)(=O)O)C=CC3=CC(=CC(=C3)C=CC4=[N+](C5=CC=CC=C5C4(C)C)CCCCS(=O)(=O)O)Cl)C

Isomeric SMILES

CC1(C(N(C2=CC=CC=C21)CCCCS(=O)(=O)O)/C=C/C3=CC(=CC(=C3)/C=C/C4=[N+](C5=CC=CC=C5C4(C)C)CCCCS(=O)(=O)O)Cl)C

InChI

InChI=1S/C38H45ClN2O6S2/c1-37(2)31-13-5-7-15-33(31)40(21-9-11-23-48(42,43)44)35(37)19-17-28-25-29(27-30(39)26-28)18-20-36-38(3,4)32-14-6-8-16-34(32)41(36)22-10-12-24-49(45,46)47/h5-8,13-20,25-27,35H,9-12,21-24H2,1-4H3,(H-,42,43,44,45,46,47)/p+1/b19-17+,20-18+