azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride

C25H60Cl3N3O — CID 175548166

IUPACazane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)[N+](CCC)(CCC)CCC.Cl.Cl.N.N.[Cl-]
InChIInChI=1S/C25H52NO.3ClH.2H3N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)26(22-6-2,23-7-3)24-8-4;;;;;/h5-24H2,1-4H3;3*1H;2*1H3/q+1;;;;;/p-1
InChIKeyIPHGKCDBJYXXLW-UHFFFAOYSA-M
MW525.13 g/mol
LogP6.21
Rot. Bonds20

About azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride

azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride (PubChem CID 175548166) has the molecular formula C25H60Cl3N3O and a molecular weight of 525.13 g/mol. Its IUPAC name is azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride.

Molecular Properties

Compound Nameazane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride
PubChem CID175548166
Molecular FormulaC25H60Cl3N3O
Molecular Weight525.13 g/mol
Exact Mass523.38
IUPAC Nameazane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)[N+](CCC)(CCC)CCC.Cl.Cl.N.N.[Cl-]
InChIInChI=1S/C25H52NO.3ClH.2H3N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)26(22-6-2,23-7-3)24-8-4;;;;;/h5-24H2,1-4H3;3*1H;2*1H3/q+1;;;;;/p-1
InChIKeyIPHGKCDBJYXXLW-UHFFFAOYSA-M
XLogP6.21
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.13
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tributyl(tetradecanoyl)azanium
CID 14993044
tributyl(icosanoyl)azanium bromide
CID 88521917
di(dodecanoyl)-dimethylazanium
CID 46207720
ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
4-hydroxybutyl-methyl-di(octadecanoyl)azanium chloride
CID 141076964
ethyl-tri(octanoyl)azanium
CID 88828447
(dodecanoylamino)-dimethyl-propylazanium chloride
CID 175462059
dihydroxy-methyl-octadec-9-enoylazanium chloride
CID 173430106
(1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride
CID 88540202
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
hydroxy-dimethyl-(3-oxoicosyl)azanium chloride
CID 141024036

Frequently Asked Questions

What is the IUPAC name of azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride?
The IUPAC name of azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride (CID 175548166) is azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride.
What is the SMILES notation for azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride?
The canonical SMILES for azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride is CCCCCCCCCCCCCCCC(=O)[N+](CCC)(CCC)CCC.Cl.Cl.N.N.[Cl-].
What is the InChIKey of azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride?
The InChIKey is IPHGKCDBJYXXLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H52NO.3ClH.2H3N/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)26(22-6-2,23-7-3)24-8-4;;;;;/h5-24H2,1-4H3;3*1H;2*1H3/q+1;;;;;/p-1.
What are the key properties of azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride?
azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride has a molecular weight of 525.13 g/mol, XLogP of 6.21, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride is sourced from PubChem (CID 175548166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).