methyl-dioctadecyl-phenylazanium chloride

C43H82ClN — CID 157489990

IUPACmethyl-dioctadecyl-phenylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)c1ccccc1.[Cl-]
InChIInChI=1S/C43H82N.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-44(3,43-39-35-34-36-40-43)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h34-36,39-40H,4-33,37-38,41-42H2,1-3H3;1H/q+1;/p-1
InChIKeyUAMHGIMUGVUOAF-UHFFFAOYSA-M
MW648.59 g/mol
LogP12.15
Rot. Bonds35

About methyl-dioctadecyl-phenylazanium chloride

methyl-dioctadecyl-phenylazanium chloride (PubChem CID 157489990) has the molecular formula C43H82ClN and a molecular weight of 648.59 g/mol. Its IUPAC name is methyl-dioctadecyl-phenylazanium chloride.

Molecular Properties

Compound Namemethyl-dioctadecyl-phenylazanium chloride
PubChem CID157489990
Molecular FormulaC43H82ClN
Molecular Weight648.59 g/mol
Exact Mass647.61
IUPAC Namemethyl-dioctadecyl-phenylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)c1ccccc1.[Cl-]
InChIInChI=1S/C43H82N.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-44(3,43-39-35-34-36-40-43)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h34-36,39-40H,4-33,37-38,41-42H2,1-3H3;1H/q+1;/p-1
InChIKeyUAMHGIMUGVUOAF-UHFFFAOYSA-M
XLogP12.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.59
LogP ≤ 512.15
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

methyl-phenyl-di(tridecyl)azanium
CID 90292596
hexadecyl-diphenyl-propylazanium chloride
CID 70520322
decyl-(deuteriomethyl)-octadecyl-phenylazanium
CID 175842197
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
dihexyl(diphenyl)azanium
CID 18362526
diheptyl(diphenyl)azanium iodide
CID 69308025
dimethyl-octyl-phenylazanium
CID 54404840
dihexyl(diphenyl)azanium iodide
CID 69305411
heptyl-nonyl-diphenylazanium hydroxide
CID 175510166
dioctyl(diphenyl)azanium bromide
CID 69327421
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
dodecyl-diethyl-phenylazanium chloride
CID 70521087

Frequently Asked Questions

What is the IUPAC name of methyl-dioctadecyl-phenylazanium chloride?
The IUPAC name of methyl-dioctadecyl-phenylazanium chloride (CID 157489990) is methyl-dioctadecyl-phenylazanium chloride.
What is the SMILES notation for methyl-dioctadecyl-phenylazanium chloride?
The canonical SMILES for methyl-dioctadecyl-phenylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)c1ccccc1.[Cl-].
What is the InChIKey of methyl-dioctadecyl-phenylazanium chloride?
The InChIKey is UAMHGIMUGVUOAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H82N.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-41-44(3,43-39-35-34-36-40-43)42-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h34-36,39-40H,4-33,37-38,41-42H2,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl-dioctadecyl-phenylazanium chloride?
methyl-dioctadecyl-phenylazanium chloride has a molecular weight of 648.59 g/mol, XLogP of 12.15, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-dioctadecyl-phenylazanium chloride is sourced from PubChem (CID 157489990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).