(E)-but-2-enedioate; 8-chloranyl-N-[2-(2,4-dimethylpyrrolidin-1-ium-1-yl)ethyl]naphthalene-1-sulfonamide

Systemtic Name: (E)-but-2-enedioate; 8-chloranyl-N-[2-(2,4-dimethylpyrrolidin-1-ium-1-yl)ethyl]naphthalene-1-sulfonamide Openeye Name: (E)-but-2-enedioate; 8-chloro-N-[2-(2,4-dimethylpyrrolidin-1-ium-1-yl)ethyl]naphthalene-1-sulfonamide CAS Name: (E)-2-butenedioate; 8-chloro-N-[2-(2,4-dimethyl-1-pyrrolidin-1-iumyl)ethyl]-1-naphthalenesulfonamide IUPAC Name: (E)-but-2-enedioate; 8-chloro-N-[2-(2,4-dimethylpyrrolidin-1-ium-1-yl)ethyl]naphthalene-1-sulfonamide Traditional Name: 8-chloro-N-[2-(2,4-dimethylpyrrolidin-1-ium-1-yl)ethyl]naphthalene-1-sulfonamide fumarate Formula: C40H50Cl2N4O8S2 MolecularWeight: 849.883

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC([NH+](C1)CCNS(=O)(=O)C2=CC=CC3=C2C(=CC=C3)Cl)C.CC1CC([NH+](C1)CCNS(=O)(=O)C2=CC=CC3=C2C(=CC=C3)Cl)C.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC1CC([NH+](C1)CCNS(=O)(=O)C2=CC=CC3=C2C(=CC=C3)Cl)C.CC1CC([NH+](C1)CCNS(=O)(=O)C2=CC=CC3=C2C(=CC=C3)Cl)C.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C18H23ClN2O2S.C4H4O4/c2*1-13-11-14(2)21(12-13)10-9-20-24(22,23)17-8-4-6-15-5-3-7-16(19)18(15)17;5-3(6)1-2-4(7)8/h2*3-8,13-14,20H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+