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

C29H48Br2N2 — CID 57334810

IUPACdimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cccc(C[n+]2ccccc2)c1.[Br-].[Br-]
InChIInChI=1S/C29H48N2.2BrH/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;2*1H/q+2;;/p-2
InChIKeyREFWAWYQZZQXFO-UHFFFAOYSA-L
MW584.53 g/mol
LogP1.31
Rot. Bonds17

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

dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide (PubChem CID 57334810) has the molecular formula C29H48Br2N2 and a molecular weight of 584.53 g/mol. Its IUPAC name is dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide.

Molecular Properties

Compound Namedimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide
PubChem CID57334810
Molecular FormulaC29H48Br2N2
Molecular Weight584.53 g/mol
Exact Mass582.22
IUPAC Namedimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1cccc(C[n+]2ccccc2)c1.[Br-].[Br-]
InChIInChI=1S/C29H48N2.2BrH/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;2*1H/q+2;;/p-2
InChIKeyREFWAWYQZZQXFO-UHFFFAOYSA-L
XLogP1.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.53
LogP ≤ 51.31
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
CID 57334811
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
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-heptyl-dimethylazanium chloride
CID 23274918
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 dibromide?
The IUPAC name of dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide (CID 57334810) is dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide.
What is the SMILES notation for dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide?
The canonical SMILES for dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide is CCCCCCCCCCCCCC[N+](C)(C)Cc1cccc(C[n+]2ccccc2)c1.[Br-].[Br-].
What is the InChIKey of dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide?
The InChIKey is REFWAWYQZZQXFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H48N2.2BrH/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;2*1H/q+2;;/p-2.
What are the key properties of dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide?
dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide has a molecular weight of 584.53 g/mol, XLogP of 1.31, 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 dibromide is sourced from PubChem (CID 57334810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).