3-[[4-(4-phenylbutoxy)pyrimidin-2-yl]amino]-4-(trimethylazaniumyl)butanoate

Systemtic Name: 3-[[4-(4-phenylbutoxy)pyrimidin-2-yl]amino]-4-(trimethylazaniumyl)butanoate Openeye Name: 3-[[4-(4-phenylbutoxy)pyrimidin-2-yl]amino]-4-(trimethylammonio)butanoate CAS Name: 3-[[4-(4-phenylbutoxy)-2-pyrimidinyl]amino]-4-(trimethylammonio)butanoate IUPAC Name: 3-[[4-(4-phenylbutoxy)pyrimidin-2-yl]amino]-4-(trimethylazaniumyl)butanoate Traditional Name: 3-[[4-(4-phenylbutoxy)pyrimidin-2-yl]amino]-4-(trimethylammonio)butyrate Formula: C21H30N4O3 MolecularWeight: 386.4879

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CC(CC(=O)[O-])NC1=NC=CC(=N1)OCCCCC2=CC=CC=C2

Isomeric SMILES

C[N+](C)(C)CC(CC(=O)[O-])NC1=NC=CC(=N1)OCCCCC2=CC=CC=C2

InChI

InChI=1S/C21H30N4O3/c1-25(2,3)16-18(15-20(26)27)23-21-22-13-12-19(24-21)28-14-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,12-13,18H,7-8,11,14-16H2,1-3H3,(H-,22,23,24,26,27)