tributyl(pentan-2-yl)azanium chloride

C17H38ClN — CID 87105344

IUPACtributyl(pentan-2-yl)azanium chloride
SMILESCCCC[N+](CCCC)(CCCC)C(C)CCC.[Cl-]
InChIInChI=1S/C17H38N.ClH/c1-6-10-14-18(15-11-7-2,16-12-8-3)17(5)13-9-4;/h17H,6-16H2,1-5H3;1H/q+1;/p-1
InChIKeyJHMDMBVWHYMAPJ-UHFFFAOYSA-M
MW291.95 g/mol
LogP2.40
Rot. Bonds12

About tributyl(pentan-2-yl)azanium chloride

tributyl(pentan-2-yl)azanium chloride (PubChem CID 87105344) has the molecular formula C17H38ClN and a molecular weight of 291.95 g/mol. Its IUPAC name is tributyl(pentan-2-yl)azanium chloride.

Molecular Properties

Compound Nametributyl(pentan-2-yl)azanium chloride
PubChem CID87105344
Molecular FormulaC17H38ClN
Molecular Weight291.95 g/mol
Exact Mass291.27
IUPAC Nametributyl(pentan-2-yl)azanium chloride
SMILESCCCC[N+](CCCC)(CCCC)C(C)CCC.[Cl-]
InChIInChI=1S/C17H38N.ClH/c1-6-10-14-18(15-11-7-2,16-12-8-3)17(5)13-9-4;/h17H,6-16H2,1-5H3;1H/q+1;/p-1
InChIKeyJHMDMBVWHYMAPJ-UHFFFAOYSA-M
XLogP2.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.95
LogP ≤ 52.40
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

dibutyl-ethyl-hexan-2-ylazanium
CID 175384713
butyl-dimethyl-pentan-2-ylazanium
CID 123184718
bis(dibutyl-ethyl-hexan-2-ylazanium);sulfate
CID 175384712
triethyl(hexan-2-yl)azanium
CID 88691011
tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium
CID 87746086
tributyl(1-trimethoxysilylethyl)azanium chloride
CID 23089800
triethyl(hexadecan-2-yl)azanium
CID 87135879
triethyl(octan-2-yl)azanium
CID 57165770
tributyl(heptan-3-yl)azanium hydroxide
CID 87346381
tributyl(4,4-dichlorobutyl)azanium chloride
CID 158270189
[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium
CID 87306483
dibutyl-octadecyl-tetradecan-5-ylazanium
CID 87948519

Frequently Asked Questions

What is the IUPAC name of tributyl(pentan-2-yl)azanium chloride?
The IUPAC name of tributyl(pentan-2-yl)azanium chloride (CID 87105344) is tributyl(pentan-2-yl)azanium chloride.
What is the SMILES notation for tributyl(pentan-2-yl)azanium chloride?
The canonical SMILES for tributyl(pentan-2-yl)azanium chloride is CCCC[N+](CCCC)(CCCC)C(C)CCC.[Cl-].
What is the InChIKey of tributyl(pentan-2-yl)azanium chloride?
The InChIKey is JHMDMBVWHYMAPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H38N.ClH/c1-6-10-14-18(15-11-7-2,16-12-8-3)17(5)13-9-4;/h17H,6-16H2,1-5H3;1H/q+1;/p-1.
What are the key properties of tributyl(pentan-2-yl)azanium chloride?
tributyl(pentan-2-yl)azanium chloride has a molecular weight of 291.95 g/mol, XLogP of 2.40, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(pentan-2-yl)azanium chloride is sourced from PubChem (CID 87105344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).