azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride

C31H54Cl2N2 — CID 174564822

IUPACazane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(c1ccccc1)c1ccccc1.Cl.N.[Cl-]
InChIInChI=1S/C31H50N.2ClH.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32(2,3)31(29-24-19-17-20-25-29)30-26-21-18-22-27-30;;;/h17-22,24-27,31H,4-16,23,28H2,1-3H3;2*1H;1H3/q+1;;;/p-1
InChIKeyVOUQPXWRZXTWDP-UHFFFAOYSA-M
MW525.69 g/mol
LogP6.92
Rot. Bonds18

About azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride

azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride (PubChem CID 174564822) has the molecular formula C31H54Cl2N2 and a molecular weight of 525.69 g/mol. Its IUPAC name is azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Nameazane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride
PubChem CID174564822
Molecular FormulaC31H54Cl2N2
Molecular Weight525.69 g/mol
Exact Mass524.37
IUPAC Nameazane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(c1ccccc1)c1ccccc1.Cl.N.[Cl-]
InChIInChI=1S/C31H50N.2ClH.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32(2,3)31(29-24-19-17-20-25-29)30-26-21-18-22-27-30;;;/h17-22,24-27,31H,4-16,23,28H2,1-3H3;2*1H;1H3/q+1;;;/p-1
InChIKeyVOUQPXWRZXTWDP-UHFFFAOYSA-M
XLogP6.92
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.92
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

benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide
CID 139950584
hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 102112051
dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
CID 139643433
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741

Frequently Asked Questions

What is the IUPAC name of azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride?
The IUPAC name of azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride (CID 174564822) is azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride.
What is the SMILES notation for azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride?
The canonical SMILES for azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride is CCCCCCCCCCCCCCCC[N+](C)(C)C(c1ccccc1)c1ccccc1.Cl.N.[Cl-].
What is the InChIKey of azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride?
The InChIKey is VOUQPXWRZXTWDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H50N.2ClH.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-32(2,3)31(29-24-19-17-20-25-29)30-26-21-18-22-27-30;;;/h17-22,24-27,31H,4-16,23,28H2,1-3H3;2*1H;1H3/q+1;;;/p-1.
What are the key properties of azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride?
azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride has a molecular weight of 525.69 g/mol, XLogP of 6.92, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 174564822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).