4-methylbenzenesulfonic acid; 2-[methyl-[3-(4-nitrophenyl)propanoylamino]sulfamoyl]-3-piperidin-3-yl-naphthalene-1-carboximidamide

Systemtic Name: 4-methylbenzenesulfonic acid; 2-[methyl-[3-(4-nitrophenyl)propanoylamino]sulfamoyl]-3-piperidin-3-yl-naphthalene-1-carboximidamide Openeye Name: 4-methylbenzenesulfonic acid; 2-[methyl-[3-(4-nitrophenyl)propanoylamino]sulfamoyl]-3-(3-piperidyl)naphthalene-1-carboxamidine CAS Name: 4-methylbenzenesulfonic acid; 2-[methyl-[[3-(4-nitrophenyl)-1-oxopropyl]amino]sulfamoyl]-3-(3-piperidinyl)-1-naphthalenecarboximidamide IUPAC Name: 4-methylbenzenesulfonic acid; 2-[methyl-[3-(4-nitrophenyl)propanoylamino]sulfamoyl]-3-piperidin-3-ylnaphthalene-1-carboximidamide Traditional Name: 2-[methyl-[3-(4-nitrophenyl)propanoylamino]sulfamoyl]-3-(3-piperidyl)-1-naphthamidine; tosylic acid Formula: C33H38N6O8S2 MolecularWeight: 710.82022

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CN(NC(=O)CCC1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C2=C(C3=CC=CC=C3C=C2C4CCCNC4)C(=N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN(NC(=O)CCC1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C2=C(C3=CC=CC=C3C=C2C4CCCNC4)C(=N)N

InChI

InChI=1S/C26H30N6O5S.C7H8O3S/c1-31(30-23(33)13-10-17-8-11-20(12-9-17)32(34)35)38(36,37)25-22(19-6-4-14-29-16-19)15-18-5-2-3-7-21(18)24(25)26(27)28;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,5,7-9,11-12,15,19,29H,4,6,10,13-14,16H2,1H3,(H3,27,28)(H,30,33);2-5H,1H3,(H,8,9,10)