2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride

C22H46ClNO — CID 71587718

IUPAC2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C22H46NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-24;/h11-12,24H,4-10,13-22H2,1-3H3;1H/q+1;/p-1/b12-11-;
InChIKeyBMNUGBPDRYDFML-AFEZEDKISA-M
MW376.07 g/mol
LogP3.10
Rot. Bonds18

About 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride

2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride (PubChem CID 71587718) has the molecular formula C22H46ClNO and a molecular weight of 376.07 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
PubChem CID71587718
Molecular FormulaC22H46ClNO
Molecular Weight376.07 g/mol
Exact Mass375.33
IUPAC Name2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C22H46NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-24;/h11-12,24H,4-10,13-22H2,1-3H3;1H/q+1;/p-1/b12-11-;
InChIKeyBMNUGBPDRYDFML-AFEZEDKISA-M
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.07
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride?
The IUPAC name of 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride (CID 71587718) is 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCO.[Cl-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride?
The InChIKey is BMNUGBPDRYDFML-AFEZEDKISA-M. The full InChI is InChI=1S/C22H46NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,3)21-22-24;/h11-12,24H,4-10,13-22H2,1-3H3;1H/q+1;/p-1/b12-11-;.
What are the key properties of 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride?
2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride has a molecular weight of 376.07 g/mol, XLogP of 3.10, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium chloride is sourced from PubChem (CID 71587718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).