methyl 3-heptyl-1-(2-oxidanylidenepropyl)-1H-isoquinoline-2-carboxylate

Systemtic Name: methyl 3-heptyl-1-(2-oxidanylidenepropyl)-1H-isoquinoline-2-carboxylate Openeye Name: methyl 1-acetonyl-3-heptyl-1H-isoquinoline-2-carboxylate CAS Name: 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylic acid methyl ester IUPAC Name: methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate Traditional Name: 1-acetonyl-3-heptyl-1H-isoquinoline-2-carboxylic acid methyl ester Formula: C21H29NO3 MolecularWeight: 343.45986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=CC2=CC=CC=C2C(N1C(=O)OC)CC(=O)C

Isomeric SMILES

CCCCCCCC1=CC2=CC=CC=C2C(N1C(=O)OC)CC(=O)C

InChI

InChI=1S/C21H29NO3/c1-4-5-6-7-8-12-18-15-17-11-9-10-13-19(17)20(14-16(2)23)22(18)21(24)25-3/h9-11,13,15,20H,4-8,12,14H2,1-3H3