trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride

C21H42ClN — CID 71587378

IUPACtrimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h9-10,12-13H,5-8,11,14-21H2,1-4H3;1H/q+1;/p-1/b10-9-,13-12-;
InChIKeyCWTBMCFZZDVKBG-SCNCTLMVSA-M
MW344.03 g/mol
LogP3.51
Rot. Bonds15

About trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride

trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride (PubChem CID 71587378) has the molecular formula C21H42ClN and a molecular weight of 344.03 g/mol. Its IUPAC name is trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
PubChem CID71587378
Molecular FormulaC21H42ClN
Molecular Weight344.03 g/mol
Exact Mass343.30
IUPAC Nametrimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h9-10,12-13H,5-8,11,14-21H2,1-4H3;1H/q+1;/p-1/b10-9-,13-12-;
InChIKeyCWTBMCFZZDVKBG-SCNCTLMVSA-M
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.03
LogP ≤ 53.51
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

trimethyl-[(E)-octadec-9-enyl]azanium hydroxide
CID 87880829
bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
CID 139678890
dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium
CID 88625479
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
dopentacontyl(trimethyl)azanium chloride
CID 118223354

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride?
The IUPAC name of trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride (CID 71587378) is trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride.
What is the SMILES notation for trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride?
The canonical SMILES for trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride is CCCCC/C=C\C/C=C\CCCCCCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride?
The InChIKey is CWTBMCFZZDVKBG-SCNCTLMVSA-M. The full InChI is InChI=1S/C21H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h9-10,12-13H,5-8,11,14-21H2,1-4H3;1H/q+1;/p-1/b10-9-,13-12-;.
What are the key properties of trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride?
trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride has a molecular weight of 344.03 g/mol, XLogP of 3.51, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride is sourced from PubChem (CID 71587378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).