2-hydroxyethyl-bis(icos-9-enyl)-methylazanium

C43H86NO+ — CID 173220968

IUPAC2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
SMILESCCCCCCCCCCC=CCCCCCCCC[N+](C)(CCO)CCCCCCCCC=CCCCCCCCCCC
InChIInChI=1S/C43H86NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44(3,42-43-45)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h22-25,45H,4-21,26-43H2,1-3H3/q+1
InChIKeyAQOUUYRROASIEA-UHFFFAOYSA-N
MW633.17 g/mol
LogP14.06
Rot. Bonds38

About 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium

2-hydroxyethyl-bis(icos-9-enyl)-methylazanium (PubChem CID 173220968) has the molecular formula C43H86NO+ and a molecular weight of 633.17 g/mol. Its IUPAC name is 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
PubChem CID173220968
Molecular FormulaC43H86NO+
Molecular Weight633.17 g/mol
Exact Mass632.67
IUPAC Name2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
SMILESCCCCCCCCCCC=CCCCCCCCC[N+](C)(CCO)CCCCCCCCC=CCCCCCCCCCC
InChIInChI=1S/C43H86NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44(3,42-43-45)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h22-25,45H,4-21,26-43H2,1-3H3/q+1
InChIKeyAQOUUYRROASIEA-UHFFFAOYSA-N
XLogP14.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.17
LogP ≤ 514.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877
bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
CID 139902801
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride
CID 140987140
diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88520023
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
hexadecyl-[[hexadecyl-(2-hydroxyethyl)-methylazaniumyl]methyl]-(2-hydroxyethyl)-methylazanium dibromide
CID 139243664
methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
CID 118385659

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium?
The IUPAC name of 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium (CID 173220968) is 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium.
What is the SMILES notation for 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium?
The canonical SMILES for 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium is CCCCCCCCCCC=CCCCCCCCC[N+](C)(CCO)CCCCCCCCC=CCCCCCCCCCC.
What is the InChIKey of 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium?
The InChIKey is AQOUUYRROASIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44(3,42-43-45)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h22-25,45H,4-21,26-43H2,1-3H3/q+1.
What are the key properties of 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium?
2-hydroxyethyl-bis(icos-9-enyl)-methylazanium has a molecular weight of 633.17 g/mol, XLogP of 14.06, 38 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-bis(icos-9-enyl)-methylazanium is sourced from PubChem (CID 173220968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).