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

C50H90Cl2N2 — CID 10169550

IUPAChexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(-c2ccc(C[N+](C)(C)CCCCCCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C50H90N2.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51(3,4)45-47-35-39-49(40-36-47)50-41-37-48(38-42-50)46-52(5,6)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h35-42H,7-34,43-46H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyKTDZUVDQVWROFO-UHFFFAOYSA-L
MW790.19 g/mol
LogP9.48
Rot. Bonds35

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

hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride (PubChem CID 10169550) has the molecular formula C50H90Cl2N2 and a molecular weight of 790.19 g/mol. Its IUPAC name is hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride.

Molecular Properties

Compound Namehexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
PubChem CID10169550
Molecular FormulaC50H90Cl2N2
Molecular Weight790.19 g/mol
Exact Mass788.65
IUPAC Namehexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(-c2ccc(C[N+](C)(C)CCCCCCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C50H90N2.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51(3,4)45-47-35-39-49(40-36-47)50-41-37-48(38-42-50)46-52(5,6)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h35-42H,7-34,43-46H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyKTDZUVDQVWROFO-UHFFFAOYSA-L
XLogP9.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.19
LogP ≤ 59.48
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

decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
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 hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride?
The IUPAC name of hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride (CID 10169550) is hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride.
What is the SMILES notation for hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride?
The canonical SMILES for hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(-c2ccc(C[N+](C)(C)CCCCCCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride?
The InChIKey is KTDZUVDQVWROFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C50H90N2.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51(3,4)45-47-35-39-49(40-36-47)50-41-37-48(38-42-50)46-52(5,6)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h35-42H,7-34,43-46H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride?
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride has a molecular weight of 790.19 g/mol, XLogP of 9.48, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride is sourced from PubChem (CID 10169550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).