N-ethanoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3,4-diheptoxy-benzamide iodide

Systemtic Name: N-ethanoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3,4-diheptoxy-benzamide iodide Openeye Name: N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3,4-diheptoxy-benzamide iodide CAS Name: N-acetyl-N-[(1-ethyl-2-pyridin-1-iumyl)methyl]-3,4-diheptoxybenzamide iodide IUPAC Name: N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3,4-diheptoxybenzamide iodide Traditional Name: N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3,4-diheptoxy-benzamide iodide Formula: C31H47IN2O4 MolecularWeight: 638.62035

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=C(C=C(C=C1)C(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C)OCCCCCCC.[I-]

Isomeric SMILES

CCCCCCCOC1=C(C=C(C=C1)C(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C)OCCCCCCC.[I-]

InChI

InChI=1S/C31H47N2O4.HI/c1-5-8-10-12-16-22-36-29-20-19-27(24-30(29)37-23-17-13-11-9-6-2)31(35)33(26(4)34)25-28-18-14-15-21-32(28)7-3;/h14-15,18-21,24H,5-13,16-17,22-23,25H2,1-4H3;1H/q+1;/p-1