trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride

C28H62Cl2N2 — CID 71335073

IUPACtrimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
SMILESC[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C28H62N2.2ClH/c1-29(2,3)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30(4,5)6;;/h7-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYYCYCMHSJDJZFT-UHFFFAOYSA-L
MW497.72 g/mol
LogP2.21
Rot. Bonds23

About trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride

trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride (PubChem CID 71335073) has the molecular formula C28H62Cl2N2 and a molecular weight of 497.72 g/mol. Its IUPAC name is trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride.

Molecular Properties

Compound Nametrimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
PubChem CID71335073
Molecular FormulaC28H62Cl2N2
Molecular Weight497.72 g/mol
Exact Mass496.43
IUPAC Nametrimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
SMILESC[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C28H62N2.2ClH/c1-29(2,3)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30(4,5)6;;/h7-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYYCYCMHSJDJZFT-UHFFFAOYSA-L
XLogP2.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.72
LogP ≤ 52.21
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

trimethyl-[20-(trimethylazaniumyl)icosyl]azanium
CID 10318705
trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353
tetrakis(trimethyl-[10-(trimethylazaniumyl)decyl]azanium);octaiodide
CID 173060606
trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide
CID 10921
trimethyl-[4-(trimethylazaniumyl)butyl]azanium dihydroxide
CID 12712148
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
dopentacontyl(trimethyl)azanium chloride
CID 118223354
trimethyl(octyl)azanium chloride
CID 24949

Frequently Asked Questions

What is the IUPAC name of trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride?
The IUPAC name of trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride (CID 71335073) is trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride.
What is the SMILES notation for trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride?
The canonical SMILES for trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride is C[N+](C)(C)CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride?
The InChIKey is YYCYCMHSJDJZFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H62N2.2ClH/c1-29(2,3)27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30(4,5)6;;/h7-28H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride?
trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride has a molecular weight of 497.72 g/mol, XLogP of 2.21, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride is sourced from PubChem (CID 71335073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).