methyl 3-(phenylcarbamoylamino)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzoate

Systemtic Name: methyl 3-(phenylcarbamoylamino)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzoate Openeye Name: methyl 3-(phenylcarbamoylamino)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzoate CAS Name: 3-[[anilino(oxo)methyl]amino]-2-[(4-phenyl-1-piperazin-1-iumyl)methyl]benzoic acid methyl ester IUPAC Name: methyl 3-(phenylcarbamoylamino)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzoate Traditional Name: 3-(phenylcarbamoylamino)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzoic acid methyl ester Formula: C26H29N4O3+ MolecularWeight: 445.53346

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=CC=C1)NC(=O)NC2=CC=CC=C2)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C(=CC=C1)NC(=O)NC2=CC=CC=C2)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C26H28N4O3/c1-33-25(31)22-13-8-14-24(28-26(32)27-20-9-4-2-5-10-20)23(22)19-29-15-17-30(18-16-29)21-11-6-3-7-12-21/h2-14H,15-19H2,1H3,(H2,27,28,32)/p+1