diheptyl-[5-(4-nitrophenyl)pentyl]azanium sulfate

Systemtic Name: diheptyl-[5-(4-nitrophenyl)pentyl]azanium sulfate Openeye Name: diheptyl-[5-(4-nitrophenyl)pentyl]ammonium sulfate CAS Name: diheptyl-[5-(4-nitrophenyl)pentyl]ammonium sulfate IUPAC Name: diheptyl-[5-(4-nitrophenyl)pentyl]azanium sulfate Traditional Name: diheptyl-[5-(4-nitrophenyl)pentyl]ammonium sulfate Formula: C50H90N4O8S MolecularWeight: 907.3366

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[NH+](CCCCCCC)CCCCCC1=CC=C(C=C1)[N+](=O)[O-].CCCCCCC[NH+](CCCCCCC)CCCCCC1=CC=C(C=C1)[N+](=O)[O-].[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCC[NH+](CCCCCCC)CCCCCC1=CC=C(C=C1)[N+](=O)[O-].CCCCCCC[NH+](CCCCCCC)CCCCCC1=CC=C(C=C1)[N+](=O)[O-].[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C25H44N2O2.H2O4S/c2*1-3-5-7-9-13-21-26(22-14-10-8-6-4-2)23-15-11-12-16-24-17-19-25(20-18-24)27(28)29;1-5(2,3)4/h2*17-20H,3-16,21-23H2,1-2H3;(H2,1,2,3,4)