[2-(hexanoyloxymethyl)-4-methylidene-1H-perimidin-3-ium-2-yl]methyl hexanoate

Systemtic Name: [2-(hexanoyloxymethyl)-4-methylidene-1H-perimidin-3-ium-2-yl]methyl hexanoate Openeye Name: [2-(hexanoyloxymethyl)-4-methylene-1H-perimidin-3-ium-2-yl]methyl hexanoate CAS Name: hexanoic acid [4-methylene-2-(1-oxohexoxymethyl)-1H-perimidin-3-ium-2-yl]methyl ester IUPAC Name: [2-(hexanoyloxymethyl)-4-methylidene-1H-perimidin-3-ium-2-yl]methyl hexanoate Traditional Name: hexanoic acid [2-(caproyloxymethyl)-4-methylene-1H-perimidin-3-ium-2-yl]methyl ester Formula: C26H35N2O4+ MolecularWeight: 439.5671

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)OCC1(NC2=CC=CC3=C2C(=[NH+]1)C(=C)C=C3)COC(=O)CCCCC

Isomeric SMILES

CCCCCC(=O)OCC1(NC2=CC=CC3=C2C(=[NH+]1)C(=C)C=C3)COC(=O)CCCCC

InChI

InChI=1S/C26H34N2O4/c1-4-6-8-13-22(29)31-17-26(18-32-23(30)14-9-7-5-2)27-21-12-10-11-20-16-15-19(3)25(28-26)24(20)21/h10-12,15-16,27H,3-9,13-14,17-18H2,1-2H3/p+1