benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride

C32H54ClN — CID 174769082

IUPACbenzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)c1ccccc1.[Cl-].c1ccccc1
InChIInChI=1S/C26H48N.C6H6.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(3,4)25(2)26-22-19-18-20-23-26;1-2-4-6-5-3-1;/h18-20,22-23,25H,5-17,21,24H2,1-4H3;1-6H;1H/q+1;;/p-1
InChIKeyQFKDMMMJXAHLLZ-UHFFFAOYSA-M
MW488.24 g/mol
LogP7.00
Rot. Bonds17

About benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride

benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride (PubChem CID 174769082) has the molecular formula C32H54ClN and a molecular weight of 488.24 g/mol. Its IUPAC name is benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride.

Molecular Properties

Compound Namebenzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
PubChem CID174769082
Molecular FormulaC32H54ClN
Molecular Weight488.24 g/mol
Exact Mass487.39
IUPAC Namebenzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)c1ccccc1.[Cl-].c1ccccc1
InChIInChI=1S/C26H48N.C6H6.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(3,4)25(2)26-22-19-18-20-23-26;1-2-4-6-5-3-1;/h18-20,22-23,25H,5-17,21,24H2,1-4H3;1-6H;1H/q+1;;/p-1
InChIKeyQFKDMMMJXAHLLZ-UHFFFAOYSA-M
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.24
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride
CID 174564822
dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
CID 21125209
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
dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide
CID 139950584
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313

Frequently Asked Questions

What is the IUPAC name of benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride?
The IUPAC name of benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride (CID 174769082) is benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride.
What is the SMILES notation for benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride?
The canonical SMILES for benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride is CCCCCCCCCCCCCCCC[N+](C)(C)C(C)c1ccccc1.[Cl-].c1ccccc1.
What is the InChIKey of benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride?
The InChIKey is QFKDMMMJXAHLLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H48N.C6H6.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(3,4)25(2)26-22-19-18-20-23-26;1-2-4-6-5-3-1;/h18-20,22-23,25H,5-17,21,24H2,1-4H3;1-6H;1H/q+1;;/p-1.
What are the key properties of benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride?
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride has a molecular weight of 488.24 g/mol, XLogP of 7.00, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride is sourced from PubChem (CID 174769082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).