hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium

C50H92N3+3 — CID 57335279

IUPAChexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(C[n+]2ccccc2)cc(C[N+](C)(C)CCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C50H92N3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-52(3,4)46-49-42-48(45-51-38-34-33-35-39-51)43-50(44-49)47-53(5,6)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h33-35,38-39,42-44H,7-32,36-37,40-41,45-47H2,1-6H3/q+3
InChIKeyDUIBZCRQFGVYDM-UHFFFAOYSA-N
MW735.31 g/mol
LogP14.14
Rot. Bonds36

About hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium

hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium (PubChem CID 57335279) has the molecular formula C50H92N3+3 and a molecular weight of 735.31 g/mol. Its IUPAC name is hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium
PubChem CID57335279
Molecular FormulaC50H92N3+3
Molecular Weight735.31 g/mol
Exact Mass734.73
IUPAC Namehexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(C[n+]2ccccc2)cc(C[N+](C)(C)CCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C50H92N3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-52(3,4)46-49-42-48(45-51-38-34-33-35-39-51)43-50(44-49)47-53(5,6)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h33-35,38-39,42-44H,7-32,36-37,40-41,45-47H2,1-6H3/q+3
InChIKeyDUIBZCRQFGVYDM-UHFFFAOYSA-N
XLogP14.14
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.31
LogP ≤ 514.14
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_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium with MolForge

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Related Compounds

[3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium
CID 57335116
dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium
CID 57334811
dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide
CID 57334810
1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide
CID 57334661
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-dodecyl-dimethylazanium bromide
CID 23705
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium?
The IUPAC name of hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium (CID 57335279) is hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium?
The canonical SMILES for hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(C[n+]2ccccc2)cc(C[N+](C)(C)CCCCCCCCCCCCCCCC)c1.
What is the InChIKey of hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium?
The InChIKey is DUIBZCRQFGVYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92N3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-52(3,4)46-49-42-48(45-51-38-34-33-35-39-51)43-50(44-49)47-53(5,6)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h33-35,38-39,42-44H,7-32,36-37,40-41,45-47H2,1-6H3/q+3.
What are the key properties of hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium?
hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium has a molecular weight of 735.31 g/mol, XLogP of 14.14, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 57335279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).