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

C23H48NO+ — CID 59032278

IUPACethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CC)CCO
InChIInChI=1S/C23H48NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3,5-2)22-23-25/h12-13,25H,4-11,14-23H2,1-3H3/q+1/b13-12-
InChIKeyPFDCHGSNQGJSQF-SEYXRHQNSA-N
MW354.64 g/mol
LogP6.48
Rot. Bonds19

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

ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium (PubChem CID 59032278) has the molecular formula C23H48NO+ and a molecular weight of 354.64 g/mol. Its IUPAC name is ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium.

Molecular Properties

Compound Nameethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
PubChem CID59032278
Molecular FormulaC23H48NO+
Molecular Weight354.64 g/mol
Exact Mass354.37
IUPAC Nameethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CC)CCO
InChIInChI=1S/C23H48NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3,5-2)22-23-25/h12-13,25H,4-11,14-23H2,1-3H3/q+1/b13-12-
InChIKeyPFDCHGSNQGJSQF-SEYXRHQNSA-N
XLogP6.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.64
LogP ≤ 56.48
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 ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium?
The IUPAC name of ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium (CID 59032278) is ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium.
What is the SMILES notation for ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium?
The canonical SMILES for ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium is CCCCCCCC/C=C\CCCCCCCC[N+](C)(CC)CCO.
What is the InChIKey of ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium?
The InChIKey is PFDCHGSNQGJSQF-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H48NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3,5-2)22-23-25/h12-13,25H,4-11,14-23H2,1-3H3/q+1/b13-12-.
What are the key properties of ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium?
ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium has a molecular weight of 354.64 g/mol, XLogP of 6.48, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium is sourced from PubChem (CID 59032278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).