methyl 3-[4-cyano-1-(hexadecylamino)-3-methyl-pyrido[1,2-a]benzimidazol-2-yl]propanoate

Systemtic Name: methyl 3-[4-cyano-1-(hexadecylamino)-3-methyl-pyrido[1,2-a]benzimidazol-2-yl]propanoate Openeye Name: methyl 3-[4-cyano-1-(hexadecylamino)-3-methyl-pyrido[1,2-a]benzimidazol-2-yl]propanoate CAS Name: 3-[4-cyano-1-(hexadecylamino)-3-methyl-2-pyrido[1,2-a]benzimidazolyl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-cyano-1-(hexadecylamino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate Traditional Name: 3-[1-(cetylamino)-4-cyano-3-methyl-pyrido[1,2-a]benzimidazol-2-yl]propionic acid methyl ester Formula: C33H48N4O2 MolecularWeight: 532.75982

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=C(C(=C(C2=NC3=CC=CC=C3N12)C#N)C)CCC(=O)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=C(C(=C(C2=NC3=CC=CC=C3N12)C#N)C)CCC(=O)OC

InChI

InChI=1S/C33H48N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-32-27(22-23-31(38)39-3)26(2)28(25-34)33-36-29-20-17-18-21-30(29)37(32)33/h17-18,20-21,35H,4-16,19,22-24H2,1-3H3