2,3-bis(oxidanyl)butanedioate; carbamimidoyl-(3-methylsulfonyl-4-piperidin-1-yl-phenyl)carbonyl-azanium

Systemtic Name: 2,3-bis(oxidanyl)butanedioate; carbamimidoyl-(3-methylsulfonyl-4-piperidin-1-yl-phenyl)carbonyl-azanium Openeye Name: carbamimidoyl-[3-methylsulfonyl-4-(1-piperidyl)benzoyl]ammonium; 2,3-dihydroxybutanedioate CAS Name: carbamimidoyl-[[3-methylsulfonyl-4-(1-piperidinyl)phenyl]-oxomethyl]ammonium; 2,3-dihydroxybutanedioate IUPAC Name: carbamimidoyl-(3-methylsulfonyl-4-piperidin-1-ylbenzoyl)azanium; 2,3-dihydroxybutanedioate Traditional Name: amidino-(3-mesyl-4-piperidino-benzoyl)ammonium tartrate Formula: C32H46N8O12S2 MolecularWeight: 798.88404

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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(C(C(=O)[O-])O)(C(=O)[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-])O)(C(=O)[O-])O

InChI

InChI=1S/2C14H20N4O3S.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h2*5-6,9H,2-4,7-8H2,1H3,(H4,15,16,17,19);1-2,5-6H,(H,7,8)(H,9,10)