2-[4-[[1-methyl-4-(prop-2-enylcarbamoylamino)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[1-methyl-4-(prop-2-enylcarbamoylamino)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[4-(allylcarbamoylamino)-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[1-methyl-4-[[oxo-(prop-2-enylamino)methyl]amino]-2-propyl-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[1-methyl-4-(prop-2-enylcarbamoylamino)-2-propylbenzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[4-(allylcarbamoylamino)-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Formula: C29H31N4O3+ MolecularWeight: 483.58144

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC2=C(C=CC=C2[N+]1(C)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)NC(=O)NCC=C

Isomeric SMILES

CCCC1=NC2=C(C=CC=C2[N+]1(C)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)NC(=O)NCC=C

InChI

InChI=1S/C29H30N4O3/c1-4-9-26-32-27-24(31-29(36)30-18-5-2)12-8-13-25(27)33(26,3)19-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28(34)35/h5-8,10-17H,2,4,9,18-19H2,1,3H3,(H2-,30,31,34,35,36)/p+1