(E)-but-2-enedioate; carbamimidoyl-(3-methylsulfonyl-4-piperidin-1-yl-phenyl)carbonyl-azanium

Systemtic Name: (E)-but-2-enedioate; carbamimidoyl-(3-methylsulfonyl-4-piperidin-1-yl-phenyl)carbonyl-azanium Openeye Name: (E)-but-2-enedioate; carbamimidoyl-[3-methylsulfonyl-4-(1-piperidyl)benzoyl]ammonium CAS Name: (E)-2-butenedioate; carbamimidoyl-[[3-methylsulfonyl-4-(1-piperidinyl)phenyl]-oxomethyl]ammonium IUPAC Name: (E)-but-2-enedioate; carbamimidoyl-(3-methylsulfonyl-4-piperidin-1-ylbenzoyl)azanium Traditional Name: amidino-(3-mesyl-4-piperidino-benzoyl)ammonium fumarate Formula: C32H44N8O10S2 MolecularWeight: 764.86936

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=CC(=C1)C(=O)[NH2+]C(=N)N)N2CCCCC2.CS(=O)(=O)C1=C(C=CC(=C1)C(=O)[NH2+]C(=N)N)N2CCCCC2.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=CC(=C1)C(=O)[NH2+]C(=N)N)N2CCCCC2.CS(=O)(=O)C1=C(C=CC(=C1)C(=O)[NH2+]C(=N)N)N2CCCCC2.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C14H20N4O3S.C4H4O4/c2*1-22(20,21)12-9-10(13(19)17-14(15)16)5-6-11(12)18-7-3-2-4-8-18;5-3(6)1-2-4(7)8/h2*5-6,9H,2-4,7-8H2,1H3,(H4,15,16,17,19);1-2H,(H,5,6)(H,7,8)/b;;2-1+