3,4-diethylhexan-3-yl(triethyl)azanium chloride

C16H36ClN — CID 172845658

IUPAC3,4-diethylhexan-3-yl(triethyl)azanium chloride
SMILESCCC(CC)C(CC)(CC)[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C16H36N.ClH/c1-8-15(9-2)16(10-3,11-4)17(12-5,13-6)14-7;/h15H,8-14H2,1-7H3;1H/q+1;/p-1
InChIKeyXJOMHEUENMAJCH-UHFFFAOYSA-M
MW277.92 g/mol
LogP1.86
Rot. Bonds9

About 3,4-diethylhexan-3-yl(triethyl)azanium chloride

3,4-diethylhexan-3-yl(triethyl)azanium chloride (PubChem CID 172845658) has the molecular formula C16H36ClN and a molecular weight of 277.92 g/mol. Its IUPAC name is 3,4-diethylhexan-3-yl(triethyl)azanium chloride.

Molecular Properties

Compound Name3,4-diethylhexan-3-yl(triethyl)azanium chloride
PubChem CID172845658
Molecular FormulaC16H36ClN
Molecular Weight277.92 g/mol
Exact Mass277.25
IUPAC Name3,4-diethylhexan-3-yl(triethyl)azanium chloride
SMILESCCC(CC)C(CC)(CC)[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C16H36N.ClH/c1-8-15(9-2)16(10-3,11-4)17(12-5,13-6)14-7;/h15H,8-14H2,1-7H3;1H/q+1;/p-1
InChIKeyXJOMHEUENMAJCH-UHFFFAOYSA-M
XLogP1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.92
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 3,4-diethylhexan-3-yl(triethyl)azanium chloride?
The IUPAC name of 3,4-diethylhexan-3-yl(triethyl)azanium chloride (CID 172845658) is 3,4-diethylhexan-3-yl(triethyl)azanium chloride.
What is the SMILES notation for 3,4-diethylhexan-3-yl(triethyl)azanium chloride?
The canonical SMILES for 3,4-diethylhexan-3-yl(triethyl)azanium chloride is CCC(CC)C(CC)(CC)[N+](CC)(CC)CC.[Cl-].
What is the InChIKey of 3,4-diethylhexan-3-yl(triethyl)azanium chloride?
The InChIKey is XJOMHEUENMAJCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.ClH/c1-8-15(9-2)16(10-3,11-4)17(12-5,13-6)14-7;/h15H,8-14H2,1-7H3;1H/q+1;/p-1.
What are the key properties of 3,4-diethylhexan-3-yl(triethyl)azanium chloride?
3,4-diethylhexan-3-yl(triethyl)azanium chloride has a molecular weight of 277.92 g/mol, XLogP of 1.86, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylhexan-3-yl(triethyl)azanium chloride is sourced from PubChem (CID 172845658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).