diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride

C23H48ClN — CID 88520023

IUPACdiethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C23H48N.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(4,6-2)7-3;/h14-15H,5-13,16-23H2,1-4H3;1H/q+1;/p-1/b15-14-;
InChIKeyTWPVYSBFWZIRLS-BGWNKZQTSA-M
MW374.10 g/mol
LogP4.51
Rot. Bonds18

About diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride

diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride (PubChem CID 88520023) has the molecular formula C23H48ClN and a molecular weight of 374.10 g/mol. Its IUPAC name is diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Namediethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride
PubChem CID88520023
Molecular FormulaC23H48ClN
Molecular Weight374.10 g/mol
Exact Mass373.35
IUPAC Namediethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C23H48N.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(4,6-2)7-3;/h14-15H,5-13,16-23H2,1-4H3;1H/q+1;/p-1/b15-14-;
InChIKeyTWPVYSBFWZIRLS-BGWNKZQTSA-M
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.10
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

docosyl-diethyl-methylazanium chloride
CID 87975854
dodecyl-diethyl-methylazanium
CID 14494908
bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium
CID 6912877
2-hydroxyethyl-bis(icos-9-enyl)-methylazanium
CID 173220968
ethyl-methyl-di(undecyl)azanium
CID 156729684
ethyl-dimethyl-octadec-9-enylazanium bromide
CID 22958
dimethyl-bis(octadec-9-enyl)azanium hydroxide
CID 173237663
trimethyl-[(E)-octadec-9-enyl]azanium hydroxide
CID 87880829
bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
CID 139678890
trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
CID 71587378
(Z)-tridec-4-ene
CID 5362712
(Z)-tridec-6-ene;(Z)-undec-4-ene
CID 161365587

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride?
The IUPAC name of diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride (CID 88520023) is diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride?
The canonical SMILES for diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC[N+](C)(CC)CC.[Cl-].
What is the InChIKey of diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride?
The InChIKey is TWPVYSBFWZIRLS-BGWNKZQTSA-M. The full InChI is InChI=1S/C23H48N.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(4,6-2)7-3;/h14-15H,5-13,16-23H2,1-4H3;1H/q+1;/p-1/b15-14-;.
What are the key properties of diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride?
diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride has a molecular weight of 374.10 g/mol, XLogP of 4.51, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride is sourced from PubChem (CID 88520023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).