bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate

C44H74N4O8 — CID 88626085

IUPACbis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate
SMILESCCCCCCC[N+](CCCC)(CCCC)c1ccc([N+](=O)[O-])cc1.CCCCCCC[N+](CCCC)(CCCC)c1ccc([N+](=O)[O-])cc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C21H37N2O2.C2H2O4/c2*1-4-7-10-11-12-19-23(17-8-5-2,18-9-6-3)21-15-13-20(14-16-21)22(24)25;3-1(4)2(5)6/h2*13-16H,4-12,17-19H2,1-3H3;(H,3,4)(H,5,6)/q2*+1;/p-2
InChIKeyTUEBLGDJYMTNEQ-UHFFFAOYSA-L
MW787.10 g/mol
LogP9.43
Rot. Bonds28

About bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate

bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate (PubChem CID 88626085) has the molecular formula C44H74N4O8 and a molecular weight of 787.10 g/mol. Its IUPAC name is bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate.

Molecular Properties

Compound Namebis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate
PubChem CID88626085
Molecular FormulaC44H74N4O8
Molecular Weight787.10 g/mol
Exact Mass786.55
IUPAC Namebis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate
SMILESCCCCCCC[N+](CCCC)(CCCC)c1ccc([N+](=O)[O-])cc1.CCCCCCC[N+](CCCC)(CCCC)c1ccc([N+](=O)[O-])cc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C21H37N2O2.C2H2O4/c2*1-4-7-10-11-12-19-23(17-8-5-2,18-9-6-3)21-15-13-20(14-16-21)22(24)25;3-1(4)2(5)6/h2*13-16H,4-12,17-19H2,1-3H3;(H,3,4)(H,5,6)/q2*+1;/p-2
InChIKeyTUEBLGDJYMTNEQ-UHFFFAOYSA-L
XLogP9.43
TPSA166.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.10
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate?
The IUPAC name of bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate (CID 88626085) is bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate.
What is the SMILES notation for bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate?
The canonical SMILES for bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate is CCCCCCC[N+](CCCC)(CCCC)c1ccc([N+](=O)[O-])cc1.CCCCCCC[N+](CCCC)(CCCC)c1ccc([N+](=O)[O-])cc1.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate?
The InChIKey is TUEBLGDJYMTNEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H37N2O2.C2H2O4/c2*1-4-7-10-11-12-19-23(17-8-5-2,18-9-6-3)21-15-13-20(14-16-21)22(24)25;3-1(4)2(5)6/h2*13-16H,4-12,17-19H2,1-3H3;(H,3,4)(H,5,6)/q2*+1;/p-2.
What are the key properties of bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate?
bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate has a molecular weight of 787.10 g/mol, XLogP of 9.43, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutyl-heptyl-(4-nitrophenyl)azanium);oxalate is sourced from PubChem (CID 88626085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).