methyl 4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate

Systemtic Name: methyl 4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate Openeye Name: methyl 4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)vinyl]indol-1-ium-1-yl]butane-1-sulfonate CAS Name: 4-[3,3-dimethyl-2-[(E)-2-[4-(1-pyrrolidinyl)phenyl]ethenyl]-1-indol-1-iumyl]-1-butanesulfonic acid IUPAC Name: methyl 4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium-1-yl]butane-1-sulfonate Traditional Name: 4-[3,3-dimethyl-2-[(E)-2-(4-pyrrolidinophenyl)vinyl]indol-1-ium-1-yl]butane-1-sulfonic acid methyl ester Formula: C27H35N2O3S+ MolecularWeight: 467.6434

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC=C(C=C3)N4CCCC4)CCCCS(=O)(=O)OC)C

Isomeric SMILES

CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=CC=C(C=C3)N4CCCC4)CCCCS(=O)(=O)OC)C

InChI

InChI=1S/C27H35N2O3S/c1-27(2)24-10-4-5-11-25(24)29(20-8-9-21-33(30,31)32-3)26(27)17-14-22-12-15-23(16-13-22)28-18-6-7-19-28/h4-5,10-17H,6-9,18-21H2,1-3H3/q+1