1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide

C32H46Br2N2O — CID 57334661

IUPAC1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCCOc1cc(C[n+]2ccccc2)cc(C[n+]2ccccc2)c1.[Br-].[Br-]
InChIInChI=1S/C32H46N2O.2BrH/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-35-32-26-30(28-33-20-15-13-16-21-33)25-31(27-32)29-34-22-17-14-18-23-34;;/h13-18,20-23,25-27H,2-12,19,24,28-29H2,1H3;2*1H/q+2;;/p-2
InChIKeyQIHGYBFZBGOFNA-UHFFFAOYSA-L
MW634.54 g/mol
LogP1.45
Rot. Bonds18

About 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide

1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide (PubChem CID 57334661) has the molecular formula C32H46Br2N2O and a molecular weight of 634.54 g/mol. Its IUPAC name is 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide
PubChem CID57334661
Molecular FormulaC32H46Br2N2O
Molecular Weight634.54 g/mol
Exact Mass632.20
IUPAC Name1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCCOc1cc(C[n+]2ccccc2)cc(C[n+]2ccccc2)c1.[Br-].[Br-]
InChIInChI=1S/C32H46N2O.2BrH/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-35-32-26-30(28-33-20-15-13-16-21-33)25-31(27-32)29-34-22-17-14-18-23-34;;/h13-18,20-23,25-27H,2-12,19,24,28-29H2,1H3;2*1H/q+2;;/p-2
InChIKeyQIHGYBFZBGOFNA-UHFFFAOYSA-L
XLogP1.45
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.54
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium dibromide
CID 57334810
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
dimethyl-[[3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-tetradecylazanium
CID 57334811
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
CID 169256035
1-[5-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxypentyl]pyridin-1-ium
CID 102400329
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide (CID 57334661) is 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide is CCCCCCCCCCCCCCOc1cc(C[n+]2ccccc2)cc(C[n+]2ccccc2)c1.[Br-].[Br-].
What is the InChIKey of 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is QIHGYBFZBGOFNA-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H46N2O.2BrH/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-35-32-26-30(28-33-20-15-13-16-21-33)25-31(27-32)29-34-22-17-14-18-23-34;;/h13-18,20-23,25-27H,2-12,19,24,28-29H2,1H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide?
1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 634.54 g/mol, XLogP of 1.45, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(pyridin-1-ium-1-ylmethyl)-5-tetradecoxyphenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 57334661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).