2-hydroxyethyl-methyl-dioctadecylazanium bromide

C39H82BrNO — CID 14068061

IUPAC2-hydroxyethyl-methyl-dioctadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C39H82NO.BrH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39-41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h41H,4-39H2,1-3H3;1H/q+1;/p-1
InChIKeyIYUAXZPNNRELOF-UHFFFAOYSA-M
MW661.00 g/mol
LogP9.95
Rot. Bonds36

About 2-hydroxyethyl-methyl-dioctadecylazanium bromide

2-hydroxyethyl-methyl-dioctadecylazanium bromide (PubChem CID 14068061) has the molecular formula C39H82BrNO and a molecular weight of 661.00 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-dioctadecylazanium bromide.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-dioctadecylazanium bromide
PubChem CID14068061
Molecular FormulaC39H82BrNO
Molecular Weight661.00 g/mol
Exact Mass659.56
IUPAC Name2-hydroxyethyl-methyl-dioctadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C39H82NO.BrH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39-41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h41H,4-39H2,1-3H3;1H/q+1;/p-1
InChIKeyIYUAXZPNNRELOF-UHFFFAOYSA-M
XLogP9.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.00
LogP ≤ 59.95
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

hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide
CID 139243664
didecyl-(4-hydroxybutyl)-methylazanium bromide
CID 139956409
10-[bis(2-hydroxyethyl)-methylazaniumyl]decyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 54607801
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
methyl-tri(undecyl)azanium bromide
CID 15066122
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-dioctadecylazanium bromide?
The IUPAC name of 2-hydroxyethyl-methyl-dioctadecylazanium bromide (CID 14068061) is 2-hydroxyethyl-methyl-dioctadecylazanium bromide.
What is the SMILES notation for 2-hydroxyethyl-methyl-dioctadecylazanium bromide?
The canonical SMILES for 2-hydroxyethyl-methyl-dioctadecylazanium bromide is CCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of 2-hydroxyethyl-methyl-dioctadecylazanium bromide?
The InChIKey is IYUAXZPNNRELOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H82NO.BrH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39-41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h41H,4-39H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-methyl-dioctadecylazanium bromide?
2-hydroxyethyl-methyl-dioctadecylazanium bromide has a molecular weight of 661.00 g/mol, XLogP of 9.95, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-dioctadecylazanium bromide is sourced from PubChem (CID 14068061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).