12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride

C36H78Cl2N2O — CID 174430832

IUPAC12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride
SMILESCC(C)(C)CCCCCCCCCCCN.CCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)C.Cl.[Cl-]
InChIInChI=1S/C21H44NO.C15H33N.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2,3)4;1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16;;/h5-20H2,1-4H3;4-14,16H2,1-3H3;2*1H/q+1;;;/p-1
InChIKeyZCOYYTUFAVOADF-UHFFFAOYSA-M
MW625.94 g/mol
LogP8.80
Rot. Bonds26

About 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride

12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride (PubChem CID 174430832) has the molecular formula C36H78Cl2N2O and a molecular weight of 625.94 g/mol. Its IUPAC name is 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride.

Molecular Properties

Compound Name12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride
PubChem CID174430832
Molecular FormulaC36H78Cl2N2O
Molecular Weight625.94 g/mol
Exact Mass624.55
IUPAC Name12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride
SMILESCC(C)(C)CCCCCCCCCCCN.CCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)C.Cl.[Cl-]
InChIInChI=1S/C21H44NO.C15H33N.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2,3)4;1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16;;/h5-20H2,1-4H3;4-14,16H2,1-3H3;2*1H/q+1;;;/p-1
InChIKeyZCOYYTUFAVOADF-UHFFFAOYSA-M
XLogP8.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.94
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

trimethyl(pentanoyl)azanium
CID 21116715
18,18-dimethylnonadecan-1-amine
CID 53249240
12,12-dimethyltridecan-1-amine
CID 87103604
5,5-dimethylhexan-1-amine;hydrochloride
CID 143616686
2-amino-2-(4-aminobutyl)icosanoic acid;dihydrochloride
CID 20978392
decyl 6,6-dimethylheptanoate
CID 141285002
18,18-dimethylnonadecan-1-amine;hydrofluoride
CID 173042311
potassium;octadecan-1-amine;chloride
CID 174768392
trimethyl(octadec-9-enoyl)azanium hydroxide
CID 173182408
octadecanoic acid;pentadecan-1-amine
CID 174740594
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride?
The IUPAC name of 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride (CID 174430832) is 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride.
What is the SMILES notation for 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride?
The canonical SMILES for 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride is CC(C)(C)CCCCCCCCCCCN.CCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)C.Cl.[Cl-].
What is the InChIKey of 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride?
The InChIKey is ZCOYYTUFAVOADF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NO.C15H33N.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2,3)4;1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16;;/h5-20H2,1-4H3;4-14,16H2,1-3H3;2*1H/q+1;;;/p-1.
What are the key properties of 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride?
12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride has a molecular weight of 625.94 g/mol, XLogP of 8.80, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyltridecan-1-amine;trimethyl(octadecanoyl)azanium;chloride;hydrochloride is sourced from PubChem (CID 174430832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).