[3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium

C34H60N3+3 — CID 57335116

IUPAC[3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)Cc1cc(C[n+]2ccccc2)cc(C[N+](C)(C)CCCCCCCC)c1
InChIInChI=1S/C34H60N3/c1-7-9-11-13-15-20-24-36(3,4)30-33-26-32(29-35-22-18-17-19-23-35)27-34(28-33)31-37(5,6)25-21-16-14-12-10-8-2/h17-19,22-23,26-28H,7-16,20-21,24-25,29-31H2,1-6H3/q+3
InChIKeyZLXUFEDKMUMMFV-UHFFFAOYSA-N
MW510.88 g/mol
LogP7.90
Rot. Bonds20

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

[3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium (PubChem CID 57335116) has the molecular formula C34H60N3+3 and a molecular weight of 510.88 g/mol. Its IUPAC name is [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium.

Molecular Properties

Compound Name[3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium
PubChem CID57335116
Molecular FormulaC34H60N3+3
Molecular Weight510.88 g/mol
Exact Mass510.48
IUPAC Name[3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)Cc1cc(C[n+]2ccccc2)cc(C[N+](C)(C)CCCCCCCC)c1
InChIInChI=1S/C34H60N3/c1-7-9-11-13-15-20-24-36(3,4)30-33-26-32(29-35-22-18-17-19-23-35)27-34(28-33)31-37(5,6)25-21-16-14-12-10-8-2/h17-19,22-23,26-28H,7-16,20-21,24-25,29-31H2,1-6H3/q+3
InChIKeyZLXUFEDKMUMMFV-UHFFFAOYSA-N
XLogP7.90
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.88
LogP ≤ 57.90
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 [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium with MolForge

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Launch Full Analysis

Related Compounds

hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium
CID 57335279
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-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dodecyl-dimethylazanium bromide
CID 23705
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079

Frequently Asked Questions

What is the IUPAC name of [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium?
The IUPAC name of [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium (CID 57335116) is [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium.
What is the SMILES notation for [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium?
The canonical SMILES for [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)Cc1cc(C[n+]2ccccc2)cc(C[N+](C)(C)CCCCCCCC)c1.
What is the InChIKey of [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium?
The InChIKey is ZLXUFEDKMUMMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N3/c1-7-9-11-13-15-20-24-36(3,4)30-33-26-32(29-35-22-18-17-19-23-35)27-34(28-33)31-37(5,6)25-21-16-14-12-10-8-2/h17-19,22-23,26-28H,7-16,20-21,24-25,29-31H2,1-6H3/q+3.
What are the key properties of [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium?
[3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium has a molecular weight of 510.88 g/mol, XLogP of 7.90, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium is sourced from PubChem (CID 57335116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).