2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]-4-phenyl-undecane-3-sulfonic acid

Systemtic Name: 2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]-4-phenyl-undecane-3-sulfonic acid Openeye Name: 2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]-4-phenyl-undecane-3-sulfonic acid CAS Name: 2-[3-[(1-methyl-2-pyrrolidinyl)methyl]-1H-indol-5-yl]-4-phenyl-3-undecanesulfonic acid IUPAC Name: 2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]-4-phenylundecane-3-sulfonic acid Traditional Name: 2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]-4-phenyl-undecane-3-sulfonic acid Formula: C31H44N2O3S MolecularWeight: 524.75766

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(C1=CC=CC=C1)C(C(C)C2=CC3=C(C=C2)NC=C3CC4CCCN4C)S(=O)(=O)O

Isomeric SMILES

CCCCCCCC(C1=CC=CC=C1)C(C(C)C2=CC3=C(C=C2)NC=C3CC4CCCN4C)S(=O)(=O)O

InChI

InChI=1S/C31H44N2O3S/c1-4-5-6-7-11-16-28(24-13-9-8-10-14-24)31(37(34,35)36)23(2)25-17-18-30-29(21-25)26(22-32-30)20-27-15-12-19-33(27)3/h8-10,13-14,17-18,21-23,27-28,31-32H,4-7,11-12,15-16,19-20H2,1-3H3,(H,34,35,36)