4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride

C41H82ClNO3 — CID 141076964

IUPAC4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](C)(CCCCO)C(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C41H82NO3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40(44)42(3,38-34-35-39-43)41(45)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h43H,4-39H2,1-3H3;1H/q+1;/p-1
InChIKeyKZIZYROZZFJFKS-UHFFFAOYSA-M
MW672.56 g/mol
LogP9.79
Rot. Bonds36

About 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride

4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride (PubChem CID 141076964) has the molecular formula C41H82ClNO3 and a molecular weight of 672.56 g/mol. Its IUPAC name is 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride.

Molecular Properties

Compound Name4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride
PubChem CID141076964
Molecular FormulaC41H82ClNO3
Molecular Weight672.56 g/mol
Exact Mass671.60
IUPAC Name4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](C)(CCCCO)C(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C41H82NO3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40(44)42(3,38-34-35-39-43)41(45)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h43H,4-39H2,1-3H3;1H/q+1;/p-1
InChIKeyKZIZYROZZFJFKS-UHFFFAOYSA-M
XLogP9.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.56
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride
CID 175102426
2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
decyl-(6-hydroxyhexyl)-dimethylazanium chloride
CID 167454737
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium
CID 175475565
di(dodecanoyl)-dimethylazanium
CID 46207720
16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359
1-hydroxytridecan-7-one
CID 87401341
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
28-hydroxyoctacosan-7-one
CID 15088059

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride?
The IUPAC name of 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride (CID 141076964) is 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride.
What is the SMILES notation for 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride?
The canonical SMILES for 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride is CCCCCCCCCCCCCCCCCC(=O)[N+](C)(CCCCO)C(=O)CCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride?
The InChIKey is KZIZYROZZFJFKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H82NO3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-40(44)42(3,38-34-35-39-43)41(45)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h43H,4-39H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride?
4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride has a molecular weight of 672.56 g/mol, XLogP of 9.79, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride is sourced from PubChem (CID 141076964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).