dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium

C29H48N2+2 — CID 57334811

IUPACdimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cccc(C[n+]2ccccc2)c1
InChIInChI=1S/C29H48N2/c1-4-5-6-7-8-9-10-11-12-13-14-18-24-31(2,3)27-29-21-19-20-28(25-29)26-30-22-16-15-17-23-30/h15-17,19-23,25H,4-14,18,24,26-27H2,1-3H3/q+2
InChIKeyVZLLASIWUZKSDW-UHFFFAOYSA-N
MW424.72 g/mol
LogP7.30
Rot. Bonds17

About dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium

dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium (PubChem CID 57334811) has the molecular formula C29H48N2+2 and a molecular weight of 424.72 g/mol. Its IUPAC name is dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium.

Molecular Properties

Compound Namedimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium
PubChem CID57334811
Molecular FormulaC29H48N2+2
Molecular Weight424.72 g/mol
Exact Mass424.38
IUPAC Namedimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cccc(C[n+]2ccccc2)c1
InChIInChI=1S/C29H48N2/c1-4-5-6-7-8-9-10-11-12-13-14-18-24-31(2,3)27-29-21-19-20-28(25-29)26-30-22-16-15-17-23-30/h15-17,19-23,25H,4-14,18,24,26-27H2,1-3H3/q+2
InChIKeyVZLLASIWUZKSDW-UHFFFAOYSA-N
XLogP7.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.72
LogP ≤ 57.30
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'}

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Related Compounds

dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide
CID 57334810
hexadecyl-[[3-[[hexadecyl(dimethyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-dimethylazanium
CID 57335279
[3-[[dimethyl(octyl)azaniumyl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]methyl-dimethyl-octylazanium
CID 57335116
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium
CID 87711263
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium?
The IUPAC name of dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium (CID 57334811) is dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium.
What is the SMILES notation for dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium?
The canonical SMILES for dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(C)Cc1cccc(C[n+]2ccccc2)c1.
What is the InChIKey of dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium?
The InChIKey is VZLLASIWUZKSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2/c1-4-5-6-7-8-9-10-11-12-13-14-18-24-31(2,3)27-29-21-19-20-28(25-29)26-30-22-16-15-17-23-30/h15-17,19-23,25H,4-14,18,24,26-27H2,1-3H3/q+2.
What are the key properties of dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium?
dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium has a molecular weight of 424.72 g/mol, XLogP of 7.30, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium is sourced from PubChem (CID 57334811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).