methyl-phenyl-di(tridecyl)azanium

C33H62N+ — CID 90292596

IUPACmethyl-phenyl-di(tridecyl)azanium
SMILESCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C33H62N/c1-4-6-8-10-12-14-16-18-20-22-27-31-34(3,33-29-25-24-26-30-33)32-28-23-21-19-17-15-13-11-9-7-5-2/h24-26,29-30H,4-23,27-28,31-32H2,1-3H3/q+1
InChIKeySIPCGVKHYYZOJD-UHFFFAOYSA-N
MW472.87 g/mol
LogP11.25
Rot. Bonds25

About methyl-phenyl-di(tridecyl)azanium

methyl-phenyl-di(tridecyl)azanium (PubChem CID 90292596) has the molecular formula C33H62N+ and a molecular weight of 472.87 g/mol. Its IUPAC name is methyl-phenyl-di(tridecyl)azanium.

Molecular Properties

Compound Namemethyl-phenyl-di(tridecyl)azanium
PubChem CID90292596
Molecular FormulaC33H62N+
Molecular Weight472.87 g/mol
Exact Mass472.49
IUPAC Namemethyl-phenyl-di(tridecyl)azanium
SMILESCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C33H62N/c1-4-6-8-10-12-14-16-18-20-22-27-31-34(3,33-29-25-24-26-30-33)32-28-23-21-19-17-15-13-11-9-7-5-2/h24-26,29-30H,4-23,27-28,31-32H2,1-3H3/q+1
InChIKeySIPCGVKHYYZOJD-UHFFFAOYSA-N
XLogP11.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.87
LogP ≤ 511.25
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-dioctadecyl-phenylazanium chloride
CID 157489990
decyl-(deuteriomethyl)-octadecyl-phenylazanium
CID 175842197
dihexyl(diphenyl)azanium
CID 18362526
hexadecyl-diphenyl-propylazanium chloride
CID 70520322
dimethyl-octyl-phenylazanium
CID 54404840
dihexyl(diphenyl)azanium iodide
CID 69305411
heptyl-nonyl-diphenylazanium hydroxide
CID 175510166
diheptyl(diphenyl)azanium iodide
CID 69308025
dioctyl(diphenyl)azanium bromide
CID 69327421
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
ethyl-octadecyl-diphenylazanium
CID 54523156
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741

Frequently Asked Questions

What is the IUPAC name of methyl-phenyl-di(tridecyl)azanium?
The IUPAC name of methyl-phenyl-di(tridecyl)azanium (CID 90292596) is methyl-phenyl-di(tridecyl)azanium.
What is the SMILES notation for methyl-phenyl-di(tridecyl)azanium?
The canonical SMILES for methyl-phenyl-di(tridecyl)azanium is CCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of methyl-phenyl-di(tridecyl)azanium?
The InChIKey is SIPCGVKHYYZOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N/c1-4-6-8-10-12-14-16-18-20-22-27-31-34(3,33-29-25-24-26-30-33)32-28-23-21-19-17-15-13-11-9-7-5-2/h24-26,29-30H,4-23,27-28,31-32H2,1-3H3/q+1.
What are the key properties of methyl-phenyl-di(tridecyl)azanium?
methyl-phenyl-di(tridecyl)azanium has a molecular weight of 472.87 g/mol, XLogP of 11.25, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-phenyl-di(tridecyl)azanium is sourced from PubChem (CID 90292596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).