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

C23H48ClNO2 — CID 6436489

IUPACbis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.[Cl-]
InChIInChI=1S/C23H48NO2.ClH/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;1H/q+1;/p-1/b11-10-;
InChIKeyRBRXPPLNXDVMKG-GMFCBQQYSA-M
MW406.10 g/mol
LogP2.46
Rot. Bonds20

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

bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride (PubChem CID 6436489) has the molecular formula C23H48ClNO2 and a molecular weight of 406.10 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride
PubChem CID6436489
Molecular FormulaC23H48ClNO2
Molecular Weight406.10 g/mol
Exact Mass405.34
IUPAC Namebis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.[Cl-]
InChIInChI=1S/C23H48NO2.ClH/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;1H/q+1;/p-1/b11-10-;
InChIKeyRBRXPPLNXDVMKG-GMFCBQQYSA-M
XLogP2.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride (CID 6436489) is bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)CCO.[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride?
The InChIKey is RBRXPPLNXDVMKG-GMFCBQQYSA-M. The full InChI is InChI=1S/C23H48NO2.ClH/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;1H/q+1;/p-1/b11-10-;.
What are the key properties of bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride?
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium chloride has a molecular weight of 406.10 g/mol, XLogP of 2.46, 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 chloride is sourced from PubChem (CID 6436489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).