5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide

C20H45NO — CID 141282397

IUPAC5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide
SMILESCCC[N+](CCC)(CCC)C(CC)CC(CC)(CC)CC.[OH-]
InChIInChI=1S/C20H44N.H2O/c1-8-15-21(16-9-2,17-10-3)19(11-4)18-20(12-5,13-6)14-7;/h19H,8-18H2,1-7H3;1H2/q+1;/p-1
InChIKeyTXCKCFJAUVZTMN-UHFFFAOYSA-M
MW315.59 g/mol
LogP6.24
Rot. Bonds13

About 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide

5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide (PubChem CID 141282397) has the molecular formula C20H45NO and a molecular weight of 315.59 g/mol. Its IUPAC name is 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide.

Molecular Properties

Compound Name5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide
PubChem CID141282397
Molecular FormulaC20H45NO
Molecular Weight315.59 g/mol
Exact Mass315.35
IUPAC Name5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide
SMILESCCC[N+](CCC)(CCC)C(CC)CC(CC)(CC)CC.[OH-]
InChIInChI=1S/C20H44N.H2O/c1-8-15-21(16-9-2,17-10-3)19(11-4)18-20(12-5,13-6)14-7;/h19H,8-18H2,1-7H3;1H2/q+1;/p-1
InChIKeyTXCKCFJAUVZTMN-UHFFFAOYSA-M
XLogP6.24
TPSA30.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tributyl(heptan-3-yl)azanium hydroxide
CID 87346381
carboxymethyl-pentan-3-yl-dipropylazanium
CID 24832995
1-hydroxyethyl(tripropyl)azanium hydroxide
CID 88798296
tris-decyl(dodecan-3-yl)azanium
CID 157450387
tripropyl(1-trimethoxysilylpropyl)azanium hydroxide
CID 87513848
diethyl-propan-2-yl-propylazanium
CID 22044352
5-ethyl-3-methyl-5-propyloctane
CID 57492740
3,3-diethylpentane;3-methylhexane;3-methylpentane
CID 160955988
3,5,5-triethylheptanoic acid
CID 545359
6,6-bis(2-ethylbutyl)undecane
CID 174469307
3-(chloromethyl)-3-ethyl-5-methylheptane
CID 66034267
2-ethyl-4-fluoro-2-propylhexan-1-ol
CID 168880821

Frequently Asked Questions

What is the IUPAC name of 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide?
The IUPAC name of 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide (CID 141282397) is 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide.
What is the SMILES notation for 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide?
The canonical SMILES for 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide is CCC[N+](CCC)(CCC)C(CC)CC(CC)(CC)CC.[OH-].
What is the InChIKey of 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide?
The InChIKey is TXCKCFJAUVZTMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.H2O/c1-8-15-21(16-9-2,17-10-3)19(11-4)18-20(12-5,13-6)14-7;/h19H,8-18H2,1-7H3;1H2/q+1;/p-1.
What are the key properties of 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide?
5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide has a molecular weight of 315.59 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethylheptan-3-yl(tripropyl)azanium hydroxide is sourced from PubChem (CID 141282397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).