16-hydroxyhexadecyl-dimethyl-octadecylazanium

C36H76NO+ — CID 88609359

IUPAC16-hydroxyhexadecyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCO
InChIInChI=1S/C36H76NO/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-37(2,3)35-32-29-26-23-20-17-14-15-18-21-24-27-30-33-36-38/h38H,4-36H2,1-3H3/q+1
InChIKeyYFYOLUDKHLJYQV-UHFFFAOYSA-N
MW539.01 g/mol
LogP11.78
Rot. Bonds33

About 16-hydroxyhexadecyl-dimethyl-octadecylazanium

16-hydroxyhexadecyl-dimethyl-octadecylazanium (PubChem CID 88609359) has the molecular formula C36H76NO+ and a molecular weight of 539.01 g/mol. Its IUPAC name is 16-hydroxyhexadecyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name16-hydroxyhexadecyl-dimethyl-octadecylazanium
PubChem CID88609359
Molecular FormulaC36H76NO+
Molecular Weight539.01 g/mol
Exact Mass538.59
IUPAC Name16-hydroxyhexadecyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCO
InChIInChI=1S/C36H76NO/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-37(2,3)35-32-29-26-23-20-17-14-15-18-21-24-27-30-33-36-38/h38H,4-36H2,1-3H3/q+1
InChIKeyYFYOLUDKHLJYQV-UHFFFAOYSA-N
XLogP11.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 511.78
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

docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234
21-hydroxyhenicosyl-dimethyl-octadecylazanium
CID 159508846
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
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819

Frequently Asked Questions

What is the IUPAC name of 16-hydroxyhexadecyl-dimethyl-octadecylazanium?
The IUPAC name of 16-hydroxyhexadecyl-dimethyl-octadecylazanium (CID 88609359) is 16-hydroxyhexadecyl-dimethyl-octadecylazanium.
What is the SMILES notation for 16-hydroxyhexadecyl-dimethyl-octadecylazanium?
The canonical SMILES for 16-hydroxyhexadecyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCO.
What is the InChIKey of 16-hydroxyhexadecyl-dimethyl-octadecylazanium?
The InChIKey is YFYOLUDKHLJYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76NO/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-37(2,3)35-32-29-26-23-20-17-14-15-18-21-24-27-30-33-36-38/h38H,4-36H2,1-3H3/q+1.
What are the key properties of 16-hydroxyhexadecyl-dimethyl-octadecylazanium?
16-hydroxyhexadecyl-dimethyl-octadecylazanium has a molecular weight of 539.01 g/mol, XLogP of 11.78, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxyhexadecyl-dimethyl-octadecylazanium is sourced from PubChem (CID 88609359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).