(phenylmethyl) 1-[7-(tert-butylamino)-7-oxidanylidene-heptyl]-5-oxidanylidene-2-(3-oxidanyloctyl)pyrazolidin-1-ium-1-carboxylate

Systemtic Name: (phenylmethyl) 1-[7-(tert-butylamino)-7-oxidanylidene-heptyl]-5-oxidanylidene-2-(3-oxidanyloctyl)pyrazolidin-1-ium-1-carboxylate Openeye Name: benzyl 1-[7-(tert-butylamino)-7-oxo-heptyl]-2-(3-hydroxyoctyl)-5-oxo-pyrazolidin-1-ium-1-carboxylate CAS Name: 1-[7-(tert-butylamino)-7-oxoheptyl]-2-(3-hydroxyoctyl)-5-oxo-1-pyrazolidin-1-iumcarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 1-[7-(tert-butylamino)-7-oxoheptyl]-2-(3-hydroxyoctyl)-5-oxopyrazolidin-1-ium-1-carboxylate Traditional Name: 1-[7-(tert-butylamino)-7-keto-heptyl]-2-(3-hydroxyoctyl)-5-keto-pyrazolidin-1-ium-1-carboxylic acid benzyl ester Formula: C30H50N3O5+ MolecularWeight: 532.7351

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(CCN1CCC(=O)[N+]1(CCCCCCC(=O)NC(C)(C)C)C(=O)OCC2=CC=CC=C2)O

Isomeric SMILES

CCCCCC(CCN1CCC(=O)[N+]1(CCCCCCC(=O)NC(C)(C)C)C(=O)OCC2=CC=CC=C2)O

InChI

InChI=1S/C30H49N3O5/c1-5-6-10-17-26(34)19-21-32-22-20-28(36)33(32,29(37)38-24-25-15-11-9-12-16-25)23-14-8-7-13-18-27(35)31-30(2,3)4/h9,11-12,15-16,26,34H,5-8,10,13-14,17-24H2,1-4H3/p+1