2-chloranyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-benzamide iodide

Systemtic Name: 2-chloranyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-benzamide iodide Openeye Name: 2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-benzamide iodide CAS Name: 2-chloro-N-[(1-ethyl-3-pyridin-1-iumyl)methyl]-4-hexadecoxybenzamide iodide IUPAC Name: 2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxybenzamide iodide Traditional Name: 4-cetyloxy-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide Formula: C31H48ClIN2O2 MolecularWeight: 643.08249

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=CC(=C(C=C1)C(=O)NCC2=C[N+](=CC=C2)CC)Cl.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=CC(=C(C=C1)C(=O)NCC2=C[N+](=CC=C2)CC)Cl.[I-]

InChI

InChI=1S/C31H47ClN2O2.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-28-20-21-29(30(32)24-28)31(35)33-25-27-19-18-22-34(4-2)26-27;/h18-22,24,26H,3-17,23,25H2,1-2H3;1H