1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide

C38H66Br2N2 — CID 118708472

IUPAC1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C38H66N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-39-33-27-29-37(35-39)38-30-28-34-40(36-38)32-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h27-30,33-36H,3-26,31-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOVCOZOLJQPUILA-UHFFFAOYSA-L
MW710.77 g/mol
LogP5.34
Rot. Bonds27

About 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide

1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide (PubChem CID 118708472) has the molecular formula C38H66Br2N2 and a molecular weight of 710.77 g/mol. Its IUPAC name is 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
PubChem CID118708472
Molecular FormulaC38H66Br2N2
Molecular Weight710.77 g/mol
Exact Mass708.36
IUPAC Name1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C38H66N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-39-33-27-29-37(35-39)38-30-28-34-40(36-38)32-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h27-30,33-36H,3-26,31-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOVCOZOLJQPUILA-UHFFFAOYSA-L
XLogP5.34
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 55.34
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'}

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Related Compounds

1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium
CID 172799994
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3-bromo-1-hexadecylpyridin-1-ium bromide
CID 129286173
3-propan-2-yl-1-undecylpyridin-1-ium
CID 69410244
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-decyl-1-nonylpyridin-1-ium
CID 69391901
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538

Frequently Asked Questions

What is the IUPAC name of 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The IUPAC name of 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide (CID 118708472) is 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide.
What is the SMILES notation for 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The canonical SMILES for 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide is CCCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCCCC)c2)c1.[Br-].[Br-].
What is the InChIKey of 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The InChIKey is OVCOZOLJQPUILA-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H66N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-39-33-27-29-37(35-39)38-30-28-34-40(36-38)32-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h27-30,33-36H,3-26,31-32H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide has a molecular weight of 710.77 g/mol, XLogP of 5.34, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide is sourced from PubChem (CID 118708472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).