trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride

C26H50Cl2N2 — CID 20533310

IUPACtrimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride
SMILESCCCCCCCCCCCCC(c1ccc(C)cc1)([N+](C)(C)C)[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C26H50N2.2ClH/c1-9-10-11-12-13-14-15-16-17-18-23-26(27(3,4)5,28(6,7)8)25-21-19-24(2)20-22-25;;/h19-22H,9-18,23H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyHMLJHEVLKRKHGX-UHFFFAOYSA-L
MW461.61 g/mol
LogP0.88
Rot. Bonds14

About trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride

trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride (PubChem CID 20533310) has the molecular formula C26H50Cl2N2 and a molecular weight of 461.61 g/mol. Its IUPAC name is trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride.

Molecular Properties

Compound Nametrimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride
PubChem CID20533310
Molecular FormulaC26H50Cl2N2
Molecular Weight461.61 g/mol
Exact Mass460.34
IUPAC Nametrimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride
SMILESCCCCCCCCCCCCC(c1ccc(C)cc1)([N+](C)(C)C)[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C26H50N2.2ClH/c1-9-10-11-12-13-14-15-16-17-18-23-26(27(3,4)5,28(6,7)8)25-21-19-24(2)20-22-25;;/h19-22H,9-18,23H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyHMLJHEVLKRKHGX-UHFFFAOYSA-L
XLogP0.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)octan-2-ol
CID 65144778
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
2-heptyl-2-(4-methylphenyl)propane-1,3-diol
CID 79450135
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
2-(aminomethyl)-2-(4-methylphenyl)undecan-1-ol
CID 106508544
hexyl-dimethyl-(4-methylphenyl)azanium chloride
CID 20509090
2-(aminomethyl)-2-(4-methylphenyl)nonanoic acid
CID 106509238
2-(aminomethyl)-2-(4-methylphenyl)octanoic acid
CID 106509248
decane;sulfane;toluene
CID 157105742
23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride
CID 176898262
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride?
The IUPAC name of trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride (CID 20533310) is trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride.
What is the SMILES notation for trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride?
The canonical SMILES for trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride is CCCCCCCCCCCCC(c1ccc(C)cc1)([N+](C)(C)C)[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride?
The InChIKey is HMLJHEVLKRKHGX-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H50N2.2ClH/c1-9-10-11-12-13-14-15-16-17-18-23-26(27(3,4)5,28(6,7)8)25-21-19-24(2)20-22-25;;/h19-22H,9-18,23H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride?
trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride has a molecular weight of 461.61 g/mol, XLogP of 0.88, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride is sourced from PubChem (CID 20533310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).