3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride

C31H65ClN2O — CID 88804757

IUPAC3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C31H64N2O.ClH/c1-5-7-9-11-13-15-16-17-19-21-23-25-29-33(3,4)30-26-28-32-31(34)27-24-22-20-18-14-12-10-8-6-2;/h5-30H2,1-4H3;1H
InChIKeyJKBHRVVSPKIQIT-UHFFFAOYSA-N
MW517.33 g/mol
LogP6.20
Rot. Bonds27

About 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride

3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride (PubChem CID 88804757) has the molecular formula C31H65ClN2O and a molecular weight of 517.33 g/mol. Its IUPAC name is 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride.

Molecular Properties

Compound Name3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
PubChem CID88804757
Molecular FormulaC31H65ClN2O
Molecular Weight517.33 g/mol
Exact Mass516.48
IUPAC Name3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C31H64N2O.ClH/c1-5-7-9-11-13-15-16-17-19-21-23-25-29-33(3,4)30-26-28-32-31(34)27-24-22-20-18-14-12-10-8-6-2;/h5-30H2,1-4H3;1H
InChIKeyJKBHRVVSPKIQIT-UHFFFAOYSA-N
XLogP6.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.33
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102

Frequently Asked Questions

What is the IUPAC name of 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride?
The IUPAC name of 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride (CID 88804757) is 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride.
What is the SMILES notation for 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride?
The canonical SMILES for 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride is CCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCC.[Cl-].
What is the InChIKey of 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride?
The InChIKey is JKBHRVVSPKIQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N2O.ClH/c1-5-7-9-11-13-15-16-17-19-21-23-25-29-33(3,4)30-26-28-32-31(34)27-24-22-20-18-14-12-10-8-6-2;/h5-30H2,1-4H3;1H.
What are the key properties of 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride?
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride has a molecular weight of 517.33 g/mol, XLogP of 6.20, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride is sourced from PubChem (CID 88804757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).