3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium

C35H58BrN2+ — CID 11679346

IUPAC3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium
SMILESBrCCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCc2cccnc2)c1
InChIInChI=1S/C35H58BrN2/c36-28-20-16-12-8-4-2-1-3-6-11-15-19-25-35-27-23-31-38(33-35)30-21-17-13-9-5-7-10-14-18-24-34-26-22-29-37-32-34/h22-23,26-27,29,31-33H,1-21,24-25,28,30H2/q+1
InChIKeyVZLXUEMTBNGQPL-UHFFFAOYSA-N
MW586.77 g/mol
LogP10.74
Rot. Bonds26

About 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium

3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium (PubChem CID 11679346) has the molecular formula C35H58BrN2+ and a molecular weight of 586.77 g/mol. Its IUPAC name is 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium.

Molecular Properties

Compound Name3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium
PubChem CID11679346
Molecular FormulaC35H58BrN2+
Molecular Weight586.77 g/mol
Exact Mass585.38
IUPAC Name3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium
SMILESBrCCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCc2cccnc2)c1
InChIInChI=1S/C35H58BrN2/c36-28-20-16-12-8-4-2-1-3-6-11-15-19-25-35-27-23-31-38(33-35)30-21-17-13-9-5-7-10-14-18-24-34-26-22-29-37-32-34/h22-23,26-27,29,31-33H,1-21,24-25,28,30H2/q+1
InChIKeyVZLXUEMTBNGQPL-UHFFFAOYSA-N
XLogP10.74
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide
CID 24781101
3-[(Z)-10-pyridin-4-yldec-7-enyl]-1-[(Z)-11-pyridin-3-ylundec-9-enyl]pyridin-1-ium
CID 135082147
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967

Frequently Asked Questions

What is the IUPAC name of 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium?
The IUPAC name of 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium (CID 11679346) is 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium.
What is the SMILES notation for 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium?
The canonical SMILES for 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium is BrCCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCc2cccnc2)c1.
What is the InChIKey of 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium?
The InChIKey is VZLXUEMTBNGQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58BrN2/c36-28-20-16-12-8-4-2-1-3-6-11-15-19-25-35-27-23-31-38(33-35)30-21-17-13-9-5-7-10-14-18-24-34-26-22-29-37-32-34/h22-23,26-27,29,31-33H,1-21,24-25,28,30H2/q+1.
What are the key properties of 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium?
3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium has a molecular weight of 586.77 g/mol, XLogP of 10.74, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium is sourced from PubChem (CID 11679346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).