2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium

C22H48N+ — CID 126735328

IUPAC2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium
SMILESCCCCC(CC)C[N+](C)(CC(CC)CCCC)CC(C)(C)C
InChIInChI=1S/C22H48N/c1-9-13-15-20(11-3)17-23(8,19-22(5,6)7)18-21(12-4)16-14-10-2/h20-21H,9-19H2,1-8H3/q+1
InChIKeyDOWKYZBZWRWVEU-UHFFFAOYSA-N
MW326.63 g/mol
LogP6.91
Rot. Bonds13

About 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium

2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium (PubChem CID 126735328) has the molecular formula C22H48N+ and a molecular weight of 326.63 g/mol. Its IUPAC name is 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium.

Molecular Properties

Compound Name2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium
PubChem CID126735328
Molecular FormulaC22H48N+
Molecular Weight326.63 g/mol
Exact Mass326.38
IUPAC Name2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium
SMILESCCCCC(CC)C[N+](C)(CC(CC)CCCC)CC(C)(C)C
InChIInChI=1S/C22H48N/c1-9-13-15-20(11-3)17-23(8,19-22(5,6)7)18-21(12-4)16-14-10-2/h20-21H,9-19H2,1-8H3/q+1
InChIKeyDOWKYZBZWRWVEU-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.63
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-bis(2-ethylhexyl)-methylazanium
CID 21149842
6-ethyl-2,2-dimethyldecan-4-one
CID 63890637
4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
CID 159606053
4-ethyl-2,2-dimethylundecane
CID 57148290
3-tert-butyl-5-ethyl-2,2-dimethylnonane;ethane
CID 143303166
2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride
CID 174684458
2-ethylhexyl-(2-hydroxy-3-methoxypropyl)-dimethylazanium
CID 87123603
5-ethylnonane;5-propylnonane
CID 157441807
diethyl(2-ethylhexyl)silane
CID 173149946
5-ethyl-2,2-dimethyltetradecane
CID 162426700
1-(2-ethylhexoxy)-2-methylpropan-2-amine
CID 64535798
(2S)-2-ethylhexan-1-amine
CID 6999997

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium?
The IUPAC name of 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium (CID 126735328) is 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium.
What is the SMILES notation for 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium?
The canonical SMILES for 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium is CCCCC(CC)C[N+](C)(CC(CC)CCCC)CC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium?
The InChIKey is DOWKYZBZWRWVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N/c1-9-13-15-20(11-3)17-23(8,19-22(5,6)7)18-21(12-4)16-14-10-2/h20-21H,9-19H2,1-8H3/q+1.
What are the key properties of 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium?
2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium has a molecular weight of 326.63 g/mol, XLogP of 6.91, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-bis(2-ethylhexyl)-methylazanium is sourced from PubChem (CID 126735328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).