docosyl-(16-hydroxyhexadecyl)-dimethylazanium

C40H84NO+ — CID 141314234

IUPACdocosyl-(16-hydroxyhexadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCO
InChIInChI=1S/C40H84NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38-41(2,3)39-36-33-30-27-24-21-18-19-22-25-28-31-34-37-40-42/h42H,4-40H2,1-3H3/q+1
InChIKeyUZUBJTVXKYVEBB-UHFFFAOYSA-N
MW595.12 g/mol
LogP13.34
Rot. Bonds37

About docosyl-(16-hydroxyhexadecyl)-dimethylazanium

docosyl-(16-hydroxyhexadecyl)-dimethylazanium (PubChem CID 141314234) has the molecular formula C40H84NO+ and a molecular weight of 595.12 g/mol. Its IUPAC name is docosyl-(16-hydroxyhexadecyl)-dimethylazanium.

Molecular Properties

Compound Namedocosyl-(16-hydroxyhexadecyl)-dimethylazanium
PubChem CID141314234
Molecular FormulaC40H84NO+
Molecular Weight595.12 g/mol
Exact Mass594.65
IUPAC Namedocosyl-(16-hydroxyhexadecyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCO
InChIInChI=1S/C40H84NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38-41(2,3)39-36-33-30-27-24-21-18-19-22-25-28-31-34-37-40-42/h42H,4-40H2,1-3H3/q+1
InChIKeyUZUBJTVXKYVEBB-UHFFFAOYSA-N
XLogP13.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.12
LogP ≤ 513.34
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
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
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-dimethyl-tetradecylazanium
CID 13075680
heptyl-dimethyl-undecylazanium
CID 122480849
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of docosyl-(16-hydroxyhexadecyl)-dimethylazanium?
The IUPAC name of docosyl-(16-hydroxyhexadecyl)-dimethylazanium (CID 141314234) is docosyl-(16-hydroxyhexadecyl)-dimethylazanium.
What is the SMILES notation for docosyl-(16-hydroxyhexadecyl)-dimethylazanium?
The canonical SMILES for docosyl-(16-hydroxyhexadecyl)-dimethylazanium is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCO.
What is the InChIKey of docosyl-(16-hydroxyhexadecyl)-dimethylazanium?
The InChIKey is UZUBJTVXKYVEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-38-41(2,3)39-36-33-30-27-24-21-18-19-22-25-28-31-34-37-40-42/h42H,4-40H2,1-3H3/q+1.
What are the key properties of docosyl-(16-hydroxyhexadecyl)-dimethylazanium?
docosyl-(16-hydroxyhexadecyl)-dimethylazanium has a molecular weight of 595.12 g/mol, XLogP of 13.34, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl-(16-hydroxyhexadecyl)-dimethylazanium is sourced from PubChem (CID 141314234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).