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

C22H46NO+ — CID 71587719

IUPAC2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCO
InChIInChI=1S/C22H46NO/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/q+1/b12-11-
InChIKeyRGQMLSHPRWGMEL-QXMHVHEDSA-N
MW340.62 g/mol
LogP6.09
Rot. Bonds18

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

2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium (PubChem CID 71587719) has the molecular formula C22H46NO+ and a molecular weight of 340.62 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium
PubChem CID71587719
Molecular FormulaC22H46NO+
Molecular Weight340.62 g/mol
Exact Mass340.36
IUPAC Name2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCO
InChIInChI=1S/C22H46NO/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/q+1/b12-11-
InChIKeyRGQMLSHPRWGMEL-QXMHVHEDSA-N
XLogP6.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 56.09
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?
The IUPAC name of 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium (CID 71587719) is 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium is CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium?
The InChIKey is RGQMLSHPRWGMEL-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H46NO/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/q+1/b12-11-.
What are the key properties of 2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium?
2-hydroxyethyl-dimethyl-[(Z)-octadec-9-enyl]azanium has a molecular weight of 340.62 g/mol, XLogP of 6.09, 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 is sourced from PubChem (CID 71587719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).