3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium

C24H43N3O5 — CID 19357394

IUPAC3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C16H36N.C8H8N2O5/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-3-6(9(12)13)8(11)7(5(4)2)10(14)15/h5-16H2,1-4H3;3,11H,1-2H3/q+1;/p-1
InChIKeyUDIKAEALJJNELH-UHFFFAOYSA-M
MW453.62 g/mol
LogP6.20
Rot. Bonds14

About 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium

3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium (PubChem CID 19357394) has the molecular formula C24H43N3O5 and a molecular weight of 453.62 g/mol. Its IUPAC name is 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium.

Molecular Properties

Compound Name3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium
PubChem CID19357394
Molecular FormulaC24H43N3O5
Molecular Weight453.62 g/mol
Exact Mass453.32
IUPAC Name3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C16H36N.C8H8N2O5/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-3-6(9(12)13)8(11)7(5(4)2)10(14)15/h5-16H2,1-4H3;3,11H,1-2H3/q+1;/p-1
InChIKeyUDIKAEALJJNELH-UHFFFAOYSA-M
XLogP6.20
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683
silver;2,4,6-trinitrobenzene-1,3-diolate
CID 87355532
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
1,3-dimethyl-2-nitro-5-octoxybenzene
CID 18519339
tetra(undecyl)azanium nitrate
CID 21396879
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
3-ethyl-6-methyl-2,4-dinitroaniline
CID 12051205
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955
2-nitro-N-[[2,4,6-trimethyl-3,5-bis[[(2-nitrobenzoyl)amino]methyl]phenyl]methyl]benzamide;tetrabutylazanium;nitrate
CID 139181142

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium?
The IUPAC name of 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium (CID 19357394) is 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium.
What is the SMILES notation for 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium?
The canonical SMILES for 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1C.
What is the InChIKey of 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium?
The InChIKey is UDIKAEALJJNELH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C8H8N2O5/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-3-6(9(12)13)8(11)7(5(4)2)10(14)15/h5-16H2,1-4H3;3,11H,1-2H3/q+1;/p-1.
What are the key properties of 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium?
3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium has a molecular weight of 453.62 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,6-dinitrophenolate;tetrabutylazanium is sourced from PubChem (CID 19357394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).