4-methyl-3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate

Systemtic Name: 4-methyl-3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate Openeye Name: 4-methyl-3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate CAS Name: 4-methyl-3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate IUPAC Name: 4-methyl-3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate Traditional Name: 4-methyl-3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate Formula: C14H20N2O4S MolecularWeight: 312.3846

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)[O-])S(=O)(=O)N2CCC[NH+](CC2)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[O-])S(=O)(=O)N2CCC[NH+](CC2)C

InChI

InChI=1S/C14H20N2O4S/c1-11-4-5-12(14(17)18)10-13(11)21(19,20)16-7-3-6-15(2)8-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)