21-hydroxyhenicosyl-dimethyl-octadecylazanium

C41H86NO+ — CID 159508846

IUPAC21-hydroxyhenicosyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C41H86NO/c1-4-5-6-7-8-9-10-11-12-18-21-24-27-30-33-36-39-42(2,3)40-37-34-31-28-25-22-19-16-14-13-15-17-20-23-26-29-32-35-38-41-43/h43H,4-41H2,1-3H3/q+1
InChIKeyURSIBQQNKNQWCD-UHFFFAOYSA-N
MW609.15 g/mol
LogP13.73
Rot. Bonds38

About 21-hydroxyhenicosyl-dimethyl-octadecylazanium

21-hydroxyhenicosyl-dimethyl-octadecylazanium (PubChem CID 159508846) has the molecular formula C41H86NO+ and a molecular weight of 609.15 g/mol. Its IUPAC name is 21-hydroxyhenicosyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name21-hydroxyhenicosyl-dimethyl-octadecylazanium
PubChem CID159508846
Molecular FormulaC41H86NO+
Molecular Weight609.15 g/mol
Exact Mass608.67
IUPAC Name21-hydroxyhenicosyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C41H86NO/c1-4-5-6-7-8-9-10-11-12-18-21-24-27-30-33-36-39-42(2,3)40-37-34-31-28-25-22-19-16-14-13-15-17-20-23-26-29-32-35-38-41-43/h43H,4-41H2,1-3H3/q+1
InChIKeyURSIBQQNKNQWCD-UHFFFAOYSA-N
XLogP13.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.15
LogP ≤ 513.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359
docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234
decyl-(6-hydroxyhexyl)-dimethylazanium chloride
CID 167454737
3-hydroxypropyl-dimethyl-octylazanium
CID 139953479
6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium
CID 100915764
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-dimethyl-tetradecylazanium
CID 13075680
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of 21-hydroxyhenicosyl-dimethyl-octadecylazanium?
The IUPAC name of 21-hydroxyhenicosyl-dimethyl-octadecylazanium (CID 159508846) is 21-hydroxyhenicosyl-dimethyl-octadecylazanium.
What is the SMILES notation for 21-hydroxyhenicosyl-dimethyl-octadecylazanium?
The canonical SMILES for 21-hydroxyhenicosyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 21-hydroxyhenicosyl-dimethyl-octadecylazanium?
The InChIKey is URSIBQQNKNQWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H86NO/c1-4-5-6-7-8-9-10-11-12-18-21-24-27-30-33-36-39-42(2,3)40-37-34-31-28-25-22-19-16-14-13-15-17-20-23-26-29-32-35-38-41-43/h43H,4-41H2,1-3H3/q+1.
What are the key properties of 21-hydroxyhenicosyl-dimethyl-octadecylazanium?
21-hydroxyhenicosyl-dimethyl-octadecylazanium has a molecular weight of 609.15 g/mol, XLogP of 13.73, 38 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-hydroxyhenicosyl-dimethyl-octadecylazanium is sourced from PubChem (CID 159508846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).