N-[5-(cyanomethylamino)-3-methyl-5-oxidanylidene-pentyl]-2-iodanyl-4-(pyridin-1-ium-1-ylmethyl)benzamide

Systemtic Name: N-[5-(cyanomethylamino)-3-methyl-5-oxidanylidene-pentyl]-2-iodanyl-4-(pyridin-1-ium-1-ylmethyl)benzamide Openeye Name: N-[5-(cyanomethylamino)-3-methyl-5-oxo-pentyl]-2-iodo-4-(pyridin-1-ium-1-ylmethyl)benzamide CAS Name: N-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]-2-iodo-4-(1-pyridin-1-iumylmethyl)benzamide IUPAC Name: N-[5-(cyanomethylamino)-3-methyl-5-oxopentyl]-2-iodo-4-(pyridin-1-ium-1-ylmethyl)benzamide Traditional Name: N-[5-(cyanomethylamino)-5-keto-3-methyl-pentyl]-2-iodo-4-(pyridin-1-ium-1-ylmethyl)benzamide Formula: C21H24IN4O2+ MolecularWeight: 491.34533

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCNC(=O)C1=C(C=C(C=C1)C[N+]2=CC=CC=C2)I)CC(=O)NCC#N

Isomeric SMILES

CC(CCNC(=O)C1=C(C=C(C=C1)C[N+]2=CC=CC=C2)I)CC(=O)NCC#N

InChI

InChI=1S/C21H23IN4O2/c1-16(13-20(27)24-10-8-23)7-9-25-21(28)18-6-5-17(14-19(18)22)15-26-11-3-2-4-12-26/h2-6,11-12,14,16H,7,9-10,13,15H2,1H3,(H-,24,25,27,28)/p+1