hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride

C37H70ClN — CID 139891430

IUPAChexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCCCCCCCCCC)c1ccccc1.[Cl-]
InChIInChI=1S/C37H70N.ClH/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-31-35-38(3,4)37(36-32-28-27-29-33-36)34-30-25-23-21-16-14-12-10-8-6-2;/h27-29,32-33,37H,5-26,30-31,34-35H2,1-4H3;1H/q+1;/p-1
InChIKeyJCBJQFCSYBECLA-UHFFFAOYSA-M
MW564.43 g/mol
LogP9.60
Rot. Bonds28

About hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride

hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride (PubChem CID 139891430) has the molecular formula C37H70ClN and a molecular weight of 564.43 g/mol. Its IUPAC name is hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride.

Molecular Properties

Compound Namehexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
PubChem CID139891430
Molecular FormulaC37H70ClN
Molecular Weight564.43 g/mol
Exact Mass563.52
IUPAC Namehexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(CCCCCCCCCCCC)c1ccccc1.[Cl-]
InChIInChI=1S/C37H70N.ClH/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-31-35-38(3,4)37(36-32-28-27-29-33-36)34-30-25-23-21-16-14-12-10-8-6-2;/h27-29,32-33,37H,5-26,30-31,34-35H2,1-4H3;1H/q+1;/p-1
InChIKeyJCBJQFCSYBECLA-UHFFFAOYSA-M
XLogP9.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 59.60
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

dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240
trimethyl(1-phenyloctadecyl)azanium chloride
CID 21424302
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
trimethyl(1-phenyloctadecyl)azanium
CID 21424303
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
dimethyl-phenyl-(1-phenyldecyl)azanium
CID 158496096

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride?
The IUPAC name of hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride (CID 139891430) is hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride.
What is the SMILES notation for hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride?
The canonical SMILES for hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride is CCCCCCCCCCCCCCCC[N+](C)(C)C(CCCCCCCCCCCC)c1ccccc1.[Cl-].
What is the InChIKey of hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride?
The InChIKey is JCBJQFCSYBECLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H70N.ClH/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-31-35-38(3,4)37(36-32-28-27-29-33-36)34-30-25-23-21-16-14-12-10-8-6-2;/h27-29,32-33,37H,5-26,30-31,34-35H2,1-4H3;1H/q+1;/p-1.
What are the key properties of hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride?
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride has a molecular weight of 564.43 g/mol, XLogP of 9.60, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride is sourced from PubChem (CID 139891430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).