(E)-but-2-enedioate; 5-(dimethylamino)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]naphthalene-1-sulfonamide

Systemtic Name: (E)-but-2-enedioate; 5-(dimethylamino)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]naphthalene-1-sulfonamide Openeye Name: (E)-but-2-enedioate; 5-(dimethylamino)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]naphthalene-1-sulfonamide CAS Name: (E)-2-butenedioate; 5-(dimethylamino)-N-[3-(2-methyl-1-piperidin-1-iumyl)propyl]-1-naphthalenesulfonamide IUPAC Name: (E)-but-2-enedioate; 5-(dimethylamino)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]naphthalene-1-sulfonamide Traditional Name: 5-(dimethylamino)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]naphthalene-1-sulfonamide fumarate Formula: C46H66N6O8S2 MolecularWeight: 895.18164

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC[NH+]1CCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C.CC1CCCC[NH+]1CCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC1CCCC[NH+]1CCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C.CC1CCCC[NH+]1CCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C21H31N3O2S.C4H4O4/c2*1-17-9-4-5-15-24(17)16-8-14-22-27(25,26)21-13-7-10-18-19(21)11-6-12-20(18)23(2)3;5-3(6)1-2-4(7)8/h2*6-7,10-13,17,22H,4-5,8-9,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+