3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide

C25H39BrN2 — CID 24781101

IUPAC3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCc2cccnc2)cc1C.[Br-]
InChIInChI=1S/C25H39N2.BrH/c1-23-17-20-27(22-24(23)2)19-13-11-9-7-5-3-4-6-8-10-12-15-25-16-14-18-26-21-25;/h14,16-18,20-22H,3-13,15,19H2,1-2H3;1H/q+1;/p-1
InChIKeyUKLGKXTYCOGQKH-UHFFFAOYSA-M
MW447.51 g/mol
LogP3.52
Rot. Bonds14

About 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide

3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide (PubChem CID 24781101) has the molecular formula C25H39BrN2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide.

Molecular Properties

Compound Name3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide
PubChem CID24781101
Molecular FormulaC25H39BrN2
Molecular Weight447.51 g/mol
Exact Mass446.23
IUPAC Name3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide
SMILESCc1cc[n+](CCCCCCCCCCCCCc2cccnc2)cc1C.[Br-]
InChIInChI=1S/C25H39N2.BrH/c1-23-17-20-27(22-24(23)2)19-13-11-9-7-5-3-4-6-8-10-12-15-25-16-14-18-26-21-25;/h14,16-18,20-22H,3-13,15,19H2,1-2H3;1H/q+1;/p-1
InChIKeyUKLGKXTYCOGQKH-UHFFFAOYSA-M
XLogP3.52
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.52
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

3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium
CID 24781102
3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium
CID 11679346
1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
CID 174105893
3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide
CID 24779950
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
3,4-dimethyl-1-octylpyridin-1-ium
CID 69395845
8-pyridin-3-yloctan-1-ol
CID 11830623
3-(14-methylpentadecyl)pyridine
CID 19697272
N-methyl-14-pyridin-3-yltetradecan-1-amine
CID 11001217
3-[(Z)-10-pyridin-4-yldec-7-enyl]-1-[(Z)-11-pyridin-3-ylundec-9-enyl]pyridin-1-ium
CID 135082147
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
3-(5-methylhexyl)pyridine
CID 54316004

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide?
The IUPAC name of 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide (CID 24781101) is 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide.
What is the SMILES notation for 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide?
The canonical SMILES for 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide is Cc1cc[n+](CCCCCCCCCCCCCc2cccnc2)cc1C.[Br-].
What is the InChIKey of 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide?
The InChIKey is UKLGKXTYCOGQKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H39N2.BrH/c1-23-17-20-27(22-24(23)2)19-13-11-9-7-5-3-4-6-8-10-12-15-25-16-14-18-26-21-25;/h14,16-18,20-22H,3-13,15,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide?
3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide has a molecular weight of 447.51 g/mol, XLogP of 3.52, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide is sourced from PubChem (CID 24781101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).