4-(1-azanylpentyl)-2-ethyl-2-[(3-methoxyphenyl)methyl]-5-nitro-isoindol-2-ium-1,3-dione

Systemtic Name: 4-(1-azanylpentyl)-2-ethyl-2-[(3-methoxyphenyl)methyl]-5-nitro-isoindol-2-ium-1,3-dione Openeye Name: 4-(1-aminopentyl)-2-ethyl-2-[(3-methoxyphenyl)methyl]-5-nitro-isoindolin-2-ium-1,3-dione CAS Name: 4-(1-aminopentyl)-2-ethyl-2-[(3-methoxyphenyl)methyl]-5-nitroisoindol-2-ium-1,3-dione IUPAC Name: 4-(1-aminopentyl)-2-ethyl-2-[(3-methoxyphenyl)methyl]-5-nitroisoindol-2-ium-1,3-dione Traditional Name: 4-(1-aminopentyl)-2-ethyl-2-m-anisyl-5-nitro-isoindolin-2-ium-1,3-quinone Formula: C23H28N3O5+ MolecularWeight: 426.48552

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C1=C(C=CC2=C1C(=O)[N+](C2=O)(CC)CC3=CC(=CC=C3)OC)[N+](=O)[O-])N

Isomeric SMILES

CCCCC(C1=C(C=CC2=C1C(=O)[N+](C2=O)(CC)CC3=CC(=CC=C3)OC)[N+](=O)[O-])N

InChI

InChI=1S/C23H28N3O5/c1-4-6-10-18(24)21-19(25(29)30)12-11-17-20(21)23(28)26(5-2,22(17)27)14-15-8-7-9-16(13-15)31-3/h7-9,11-13,18H,4-6,10,14,24H2,1-3H3/q+1