carbamimidoyl-(3-methylsulfonyl-4-piperidin-1-yl-phenyl)carbonyl-azanium; propanedioate

Systemtic Name: carbamimidoyl-(3-methylsulfonyl-4-piperidin-1-yl-phenyl)carbonyl-azanium; propanedioate Openeye Name: carbamimidoyl-[3-methylsulfonyl-4-(1-piperidyl)benzoyl]ammonium; propanedioate CAS Name: carbamimidoyl-[[3-methylsulfonyl-4-(1-piperidinyl)phenyl]-oxomethyl]ammonium; propanedioate IUPAC Name: carbamimidoyl-(3-methylsulfonyl-4-piperidin-1-ylbenzoyl)azanium; propanedioate Traditional Name: amidino-(3-mesyl-4-piperidino-benzoyl)ammonium; malonate Formula: C31H44N8O10S2 MolecularWeight: 752.85866

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

InChI

InChI=1S/2C14H20N4O3S.C3H4O4/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;4-2(5)1-3(6)7/h2*5-6,9H,2-4,7-8H2,1H3,(H4,15,16,17,19);1H2,(H,4,5)(H,6,7)