dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride

C59H109ClN2O — CID 134205263

IUPACdimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCC[N+](C)(C)CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC.[Cl-]
InChIInChI=1S/C59H109N2O.ClH/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-55-60(59(62)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)56-53-58-61(4,5)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2;/h18-23,27-32H,6-17,24-26,33-58H2,1-5H3;1H/q+1;/p-1/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-;
InChIKeyBCXAFYVJRHYTKL-WSQMFHAPSA-M
MW897.99 g/mol
LogP15.73
Rot. Bonds48

About dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride

dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride (PubChem CID 134205263) has the molecular formula C59H109ClN2O and a molecular weight of 897.99 g/mol. Its IUPAC name is dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
PubChem CID134205263
Molecular FormulaC59H109ClN2O
Molecular Weight897.99 g/mol
Exact Mass896.82
IUPAC Namedimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCC[N+](C)(C)CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC.[Cl-]
InChIInChI=1S/C59H109N2O.ClH/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-55-60(59(62)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)56-53-58-61(4,5)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2;/h18-23,27-32H,6-17,24-26,33-58H2,1-5H3;1H/q+1;/p-1/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-;
InChIKeyBCXAFYVJRHYTKL-WSQMFHAPSA-M
XLogP15.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.99
LogP ≤ 515.73
H-Bond Donors ≤ 50
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'}

Analyze dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
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
[11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide
CID 139699907
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
CID 118057935
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
CID 141408823
(Z)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[(Z)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 101425299
N-butyl-N-octyldecanamide
CID 18913402
[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate
CID 139565762

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride?
The IUPAC name of dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride (CID 134205263) is dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride?
The canonical SMILES for dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride is CCCCC/C=C\C/C=C\CCCCCCCCN(CCC[N+](C)(C)CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC.[Cl-].
What is the InChIKey of dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride?
The InChIKey is BCXAFYVJRHYTKL-WSQMFHAPSA-M. The full InChI is InChI=1S/C59H109N2O.ClH/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-55-60(59(62)54-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)56-53-58-61(4,5)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2;/h18-23,27-32H,6-17,24-26,33-58H2,1-5H3;1H/q+1;/p-1/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-;.
What are the key properties of dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride?
dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride has a molecular weight of 897.99 g/mol, XLogP of 15.73, 48 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride is sourced from PubChem (CID 134205263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).