4-nitrophenolate;tetrabutylazanium

C22H40N2O3 — CID 18148

IUPAC4-nitrophenolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=[N+]([O-])c1ccc([O-])cc1
InChIInChI=1S/C16H36N.C6H5NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6-3-1-5(2-4-6)7(9)10/h5-16H2,1-4H3;1-4,8H/q+1;/p-1
InChIKeyJWRHOHUAHHYNBL-UHFFFAOYSA-M
MW380.57 g/mol
LogP5.67
Rot. Bonds13

About 4-nitrophenolate;tetrabutylazanium

4-nitrophenolate;tetrabutylazanium (PubChem CID 18148) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 4-nitrophenolate;tetrabutylazanium.

Molecular Properties

Compound Name4-nitrophenolate;tetrabutylazanium
PubChem CID18148
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name4-nitrophenolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=[N+]([O-])c1ccc([O-])cc1
InChIInChI=1S/C16H36N.C6H5NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6-3-1-5(2-4-6)7(9)10/h5-16H2,1-4H3;1-4,8H/q+1;/p-1
InChIKeyJWRHOHUAHHYNBL-UHFFFAOYSA-M
XLogP5.67
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrophenolate;tetrabutylazanium?
The IUPAC name of 4-nitrophenolate;tetrabutylazanium (CID 18148) is 4-nitrophenolate;tetrabutylazanium.
What is the SMILES notation for 4-nitrophenolate;tetrabutylazanium?
The canonical SMILES for 4-nitrophenolate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=[N+]([O-])c1ccc([O-])cc1.
What is the InChIKey of 4-nitrophenolate;tetrabutylazanium?
The InChIKey is JWRHOHUAHHYNBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C6H5NO3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6-3-1-5(2-4-6)7(9)10/h5-16H2,1-4H3;1-4,8H/q+1;/p-1.
What are the key properties of 4-nitrophenolate;tetrabutylazanium?
4-nitrophenolate;tetrabutylazanium has a molecular weight of 380.57 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrophenolate;tetrabutylazanium is sourced from PubChem (CID 18148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).