[3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium

C66H132N3+3 — CID 101349493

IUPAC[3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1c(C)c(C[N+](C)(C)CCCCCCCCCCCCCCCC)c(C)c(C[N+](C)(C)CCCCCCCCCCCCCCCC)c1C
InChIInChI=1S/C66H132N3/c1-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-67(7,8)58-64-61(4)65(59-68(9,10)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-2)63(6)66(62(64)5)60-69(11,12)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-3/h13-60H2,1-12H3/q+3
InChIKeyGPKPUSIVFUTPKS-UHFFFAOYSA-N
MW967.80 g/mol
LogP20.78
Rot. Bonds51

About [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium

[3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium (PubChem CID 101349493) has the molecular formula C66H132N3+3 and a molecular weight of 967.80 g/mol. Its IUPAC name is [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name[3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium
PubChem CID101349493
Molecular FormulaC66H132N3+3
Molecular Weight967.80 g/mol
Exact Mass967.04
IUPAC Name[3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1c(C)c(C[N+](C)(C)CCCCCCCCCCCCCCCC)c(C)c(C[N+](C)(C)CCCCCCCCCCCCCCCC)c1C
InChIInChI=1S/C66H132N3/c1-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-67(7,8)58-64-61(4)65(59-68(9,10)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-2)63(6)66(62(64)5)60-69(11,12)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-3/h13-60H2,1-12H3/q+3
InChIKeyGPKPUSIVFUTPKS-UHFFFAOYSA-N
XLogP20.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds51
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.80
LogP ≤ 520.78
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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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium?
The IUPAC name of [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium (CID 101349493) is [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium.
What is the SMILES notation for [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium?
The canonical SMILES for [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1c(C)c(C[N+](C)(C)CCCCCCCCCCCCCCCC)c(C)c(C[N+](C)(C)CCCCCCCCCCCCCCCC)c1C.
What is the InChIKey of [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium?
The InChIKey is GPKPUSIVFUTPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H132N3/c1-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-67(7,8)58-64-61(4)65(59-68(9,10)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-2)63(6)66(62(64)5)60-69(11,12)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-3/h13-60H2,1-12H3/q+3.
What are the key properties of [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium?
[3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium has a molecular weight of 967.80 g/mol, XLogP of 20.78, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[hexadecyl(dimethyl)azaniumyl]methyl]-2,4,6-trimethylphenyl]methyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 101349493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).