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

C42H82N2+2 — CID 101113439

IUPAChexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)c1ccc([N+](C)(C)CCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C42H82N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-43(3,4)41-35-37-42(38-36-41)44(5,6)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38H,7-34,39-40H2,1-6H3/q+2
InChIKeyZAICFIUXDZQHGU-UHFFFAOYSA-N
MW615.13 g/mol
LogP13.78
Rot. Bonds32

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

hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium (PubChem CID 101113439) has the molecular formula C42H82N2+2 and a molecular weight of 615.13 g/mol. Its IUPAC name is hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium
PubChem CID101113439
Molecular FormulaC42H82N2+2
Molecular Weight615.13 g/mol
Exact Mass614.65
IUPAC Namehexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)c1ccc([N+](C)(C)CCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C42H82N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-43(3,4)41-35-37-42(38-36-41)44(5,6)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38H,7-34,39-40H2,1-6H3/q+2
InChIKeyZAICFIUXDZQHGU-UHFFFAOYSA-N
XLogP13.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexyl-dimethyl-(4-methylphenyl)azanium chloride
CID 20509090
dimethyl-octyl-phenylazanium
CID 54404840
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
dimethyl-octadecyl-(4-phenoxyphenyl)azanium
CID 118035898
bis(dimethyl-octadecyl-phenylazanium);sulfate
CID 67908951
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
CID 21316097
dimethyl-octadec-9-enyl-phenylazanium
CID 123303773
dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride
CID 161019240
(4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 154614802
methyl-phenyl-di(tridecyl)azanium
CID 90292596
methyl-dioctadecyl-phenylazanium chloride
CID 157489990

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium?
The IUPAC name of hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium (CID 101113439) is hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium?
The canonical SMILES for hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)c1ccc([N+](C)(C)CCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium?
The InChIKey is ZAICFIUXDZQHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-43(3,4)41-35-37-42(38-36-41)44(5,6)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38H,7-34,39-40H2,1-6H3/q+2.
What are the key properties of hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium?
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium has a molecular weight of 615.13 g/mol, XLogP of 13.78, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium is sourced from PubChem (CID 101113439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).