3-(docosanoylamino)propyl-triethylazanium chloride

C31H65ClN2O — CID 175534194

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

About 3-(docosanoylamino)propyl-triethylazanium chloride

3-(docosanoylamino)propyl-triethylazanium chloride (PubChem CID 175534194) has the molecular formula C31H65ClN2O and a molecular weight of 517.33 g/mol. Its IUPAC name is 3-(docosanoylamino)propyl-triethylazanium chloride.

Molecular Properties

Compound Name3-(docosanoylamino)propyl-triethylazanium chloride
PubChem CID175534194
Molecular FormulaC31H65ClN2O
Molecular Weight517.33 g/mol
Exact Mass516.48
IUPAC Name3-(docosanoylamino)propyl-triethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C31H64N2O.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31(34)32-29-27-30-33(6-2,7-3)8-4;/h5-30H2,1-4H3;1H
InChIKeyPTEFTQOAEKYQIP-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

triethyl-[2-(heptanoylamino)ethyl]azanium
CID 101274921
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
N-[12-(decanoylamino)dodecyl]decanamide
CID 142735988
N-[4-(docosanoylamino)butyl]docosanamide
CID 87333313
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703

Frequently Asked Questions

What is the IUPAC name of 3-(docosanoylamino)propyl-triethylazanium chloride?
The IUPAC name of 3-(docosanoylamino)propyl-triethylazanium chloride (CID 175534194) is 3-(docosanoylamino)propyl-triethylazanium chloride.
What is the SMILES notation for 3-(docosanoylamino)propyl-triethylazanium chloride?
The canonical SMILES for 3-(docosanoylamino)propyl-triethylazanium chloride is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CC)(CC)CC.[Cl-].
What is the InChIKey of 3-(docosanoylamino)propyl-triethylazanium chloride?
The InChIKey is PTEFTQOAEKYQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N2O.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-31(34)32-29-27-30-33(6-2,7-3)8-4;/h5-30H2,1-4H3;1H.
What are the key properties of 3-(docosanoylamino)propyl-triethylazanium chloride?
3-(docosanoylamino)propyl-triethylazanium 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-(docosanoylamino)propyl-triethylazanium chloride is sourced from PubChem (CID 175534194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).