dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride

C39H75ClN2O3 — CID 20836270

IUPACdimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C39H74N2O3.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-38(42)40-34-32-35-41(3,4)37-39(43)44-36-31-29-27-25-23-18-16-14-12-10-8-6-2;/h13,15,19-20H,5-12,14,16-18,21-37H2,1-4H3;1H/b15-13-,20-19-;
InChIKeySKQXCHHGBPQTNU-LKAVSLQTSA-N
MW655.49 g/mol
LogP7.63
Rot. Bonds33

About dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride

dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride (PubChem CID 20836270) has the molecular formula C39H75ClN2O3 and a molecular weight of 655.49 g/mol. Its IUPAC name is dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride
PubChem CID20836270
Molecular FormulaC39H75ClN2O3
Molecular Weight655.49 g/mol
Exact Mass654.55
IUPAC Namedimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C39H74N2O3.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-38(42)40-34-32-35-41(3,4)37-39(43)44-36-31-29-27-25-23-18-16-14-12-10-8-6-2;/h13,15,19-20H,5-12,14,16-18,21-37H2,1-4H3;1H/b15-13-,20-19-;
InChIKeySKQXCHHGBPQTNU-LKAVSLQTSA-N
XLogP7.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.49
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]amino]propyl]-(2-oxo-2-tetradecoxyethyl)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

Oleamidopropyl Betaine
CID 6436555
Ricinoleamidopropyl Betaine
CID 76969851
Lipofectamine
CID 100984821
Quaternium-70
CID 111772
1-propanaminium, n-(carboxymethyl)-n,n-dimethyl-3-(((13z)-1-oxo-13-docosen-1-yl)amino)-, inner salt
CID 76962055
methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride
CID 155549500
N,O-dioleoylethanolamine
CID 71768174
[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate
CID 71458950
(Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester
CID 139589881
N-[(Z)-hexadec-9-enoyl]-2-aminobutyric acid methyl ester (C16:1-NABME)
CID 156581862
N-((Z)-hexadec-9-enoyl)glycine methyl ester (Z9-C16:1-NAGME)
CID 156581864
2-((2-(Oleoylamino)ethyl)amino)ethyl oleate
CID 6432937

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride?
The IUPAC name of dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride (CID 20836270) is dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride.
What is the SMILES notation for dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride?
The canonical SMILES for dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride?
The InChIKey is SKQXCHHGBPQTNU-LKAVSLQTSA-N. The full InChI is InChI=1S/C39H74N2O3.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-38(42)40-34-32-35-41(3,4)37-39(43)44-36-31-29-27-25-23-18-16-14-12-10-8-6-2;/h13,15,19-20H,5-12,14,16-18,21-37H2,1-4H3;1H/b15-13-,20-19-;.
What are the key properties of dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride?
dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride has a molecular weight of 655.49 g/mol, XLogP of 7.63, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride is sourced from PubChem (CID 20836270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).