bis(2-hydroxybutyl)-methyl-octylazanium chloride

C17H38ClNO2 — CID 139655642

IUPACbis(2-hydroxybutyl)-methyl-octylazanium chloride
SMILESCCCCCCCC[N+](C)(CC(O)CC)CC(O)CC.[Cl-]
InChIInChI=1S/C17H38NO2.ClH/c1-5-8-9-10-11-12-13-18(4,14-16(19)6-2)15-17(20)7-3;/h16-17,19-20H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyVKPJUKAPSSSXDV-UHFFFAOYSA-M
MW323.95 g/mol
LogP0.34
Rot. Bonds13

About bis(2-hydroxybutyl)-methyl-octylazanium chloride

bis(2-hydroxybutyl)-methyl-octylazanium chloride (PubChem CID 139655642) has the molecular formula C17H38ClNO2 and a molecular weight of 323.95 g/mol. Its IUPAC name is bis(2-hydroxybutyl)-methyl-octylazanium chloride.

Molecular Properties

Compound Namebis(2-hydroxybutyl)-methyl-octylazanium chloride
PubChem CID139655642
Molecular FormulaC17H38ClNO2
Molecular Weight323.95 g/mol
Exact Mass323.26
IUPAC Namebis(2-hydroxybutyl)-methyl-octylazanium chloride
SMILESCCCCCCCC[N+](C)(CC(O)CC)CC(O)CC.[Cl-]
InChIInChI=1S/C17H38NO2.ClH/c1-5-8-9-10-11-12-13-18(4,14-16(19)6-2)15-17(20)7-3;/h16-17,19-20H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyVKPJUKAPSSSXDV-UHFFFAOYSA-M
XLogP0.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.95
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl-bis(2-hydroxyhexyl)-methylazanium chloride
CID 139655613
[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium
CID 100954703
ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
CID 139898647
decyl-methyl-bis(2-methylpropyl)azanium
CID 176583048
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
docosyl-diethyl-methylazanium chloride
CID 87975854
methyl-tri(undecyl)azanium bromide
CID 15066122
trihexyl(methyl)azanium iodide
CID 87252050

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxybutyl)-methyl-octylazanium chloride?
The IUPAC name of bis(2-hydroxybutyl)-methyl-octylazanium chloride (CID 139655642) is bis(2-hydroxybutyl)-methyl-octylazanium chloride.
What is the SMILES notation for bis(2-hydroxybutyl)-methyl-octylazanium chloride?
The canonical SMILES for bis(2-hydroxybutyl)-methyl-octylazanium chloride is CCCCCCCC[N+](C)(CC(O)CC)CC(O)CC.[Cl-].
What is the InChIKey of bis(2-hydroxybutyl)-methyl-octylazanium chloride?
The InChIKey is VKPJUKAPSSSXDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H38NO2.ClH/c1-5-8-9-10-11-12-13-18(4,14-16(19)6-2)15-17(20)7-3;/h16-17,19-20H,5-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of bis(2-hydroxybutyl)-methyl-octylazanium chloride?
bis(2-hydroxybutyl)-methyl-octylazanium chloride has a molecular weight of 323.95 g/mol, XLogP of 0.34, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxybutyl)-methyl-octylazanium chloride is sourced from PubChem (CID 139655642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).