N-[(3-chloranyl-4-hexadecoxy-phenyl)methyl]-1-ethyl-pyridin-1-ium-3-carboxamide iodide

Systemtic Name: N-[(3-chloranyl-4-hexadecoxy-phenyl)methyl]-1-ethyl-pyridin-1-ium-3-carboxamide iodide Openeye Name: N-[(3-chloro-4-hexadecoxy-phenyl)methyl]-1-ethyl-pyridin-1-ium-3-carboxamide iodide CAS Name: N-[(3-chloro-4-hexadecoxyphenyl)methyl]-1-ethyl-3-pyridin-1-iumcarboxamide iodide IUPAC Name: N-[(3-chloro-4-hexadecoxyphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide Traditional Name: N-(4-cetyloxy-3-chloro-benzyl)-1-ethyl-pyridin-1-ium-3-carboxamide iodide Formula: C31H48ClIN2O2 MolecularWeight: 643.08249

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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