bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium

C23H48NO2+ — CID 6912877

IUPACbis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO
InChIInChI=1S/C23H48NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26/h10-11,25-26H,3-9,12-23H2,1-2H3/q+1/b11-10-
InChIKeySIIMROTZKDKRFD-KHPPLWFESA-N
MW370.64 g/mol
LogP5.46
Rot. Bonds20

About bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium

bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium (PubChem CID 6912877) has the molecular formula C23H48NO2+ and a molecular weight of 370.64 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
PubChem CID6912877
Molecular FormulaC23H48NO2+
Molecular Weight370.64 g/mol
Exact Mass370.37
IUPAC Namebis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO
InChIInChI=1S/C23H48NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26/h10-11,25-26H,3-9,12-23H2,1-2H3/q+1/b11-10-
InChIKeySIIMROTZKDKRFD-KHPPLWFESA-N
XLogP5.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
CID 173220968
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 bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium?
The IUPAC name of bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium (CID 6912877) is bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium is CCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium?
The InChIKey is SIIMROTZKDKRFD-KHPPLWFESA-N. The full InChI is InChI=1S/C23H48NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26/h10-11,25-26H,3-9,12-23H2,1-2H3/q+1/b11-10-.
What are the key properties of bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium?
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium has a molecular weight of 370.64 g/mol, XLogP of 5.46, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium is sourced from PubChem (CID 6912877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).