decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride

C38H66Cl2N2 — CID 10461558

IUPACdecyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
SMILESCCCCCCCCCC[N+](C)(C)Cc1ccc(-c2ccc(C[N+](C)(C)CCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C38H66N2.2ClH/c1-7-9-11-13-15-17-19-21-31-39(3,4)33-35-23-27-37(28-24-35)38-29-25-36(26-30-38)34-40(5,6)32-22-20-18-16-14-12-10-8-2;;/h23-30H,7-22,31-34H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYERFTHHVKDKPPP-UHFFFAOYSA-L
MW621.87 g/mol
LogP4.80
Rot. Bonds23

About decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride

decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride (PubChem CID 10461558) has the molecular formula C38H66Cl2N2 and a molecular weight of 621.87 g/mol. Its IUPAC name is decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride.

Molecular Properties

Compound Namedecyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
PubChem CID10461558
Molecular FormulaC38H66Cl2N2
Molecular Weight621.87 g/mol
Exact Mass620.46
IUPAC Namedecyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
SMILESCCCCCCCCCC[N+](C)(C)Cc1ccc(-c2ccc(C[N+](C)(C)CCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C38H66N2.2ClH/c1-7-9-11-13-15-17-19-21-31-39(3,4)33-35-23-27-37(28-24-35)38-29-25-36(26-30-38)34-40(5,6)32-22-20-18-16-14-12-10-8-2;;/h23-30H,7-22,31-34H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYERFTHHVKDKPPP-UHFFFAOYSA-L
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.87
LogP ≤ 54.80
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

hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
CID 71351781
(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
CID 23275562
benzyl-heptyl-dimethylazanium chloride
CID 23274918
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563
dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium
CID 177402610
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
dimethyl-(pyridin-4-ylmethyl)-tetradecylazanium
CID 177386872
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
CID 139990602
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523

Frequently Asked Questions

What is the IUPAC name of decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride?
The IUPAC name of decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride (CID 10461558) is decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride.
What is the SMILES notation for decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride?
The canonical SMILES for decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride is CCCCCCCCCC[N+](C)(C)Cc1ccc(-c2ccc(C[N+](C)(C)CCCCCCCCCC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride?
The InChIKey is YERFTHHVKDKPPP-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H66N2.2ClH/c1-7-9-11-13-15-17-19-21-31-39(3,4)33-35-23-27-37(28-24-35)38-29-25-36(26-30-38)34-40(5,6)32-22-20-18-16-14-12-10-8-2;;/h23-30H,7-22,31-34H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride?
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride has a molecular weight of 621.87 g/mol, XLogP of 4.80, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride is sourced from PubChem (CID 10461558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).