2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium

C28H40N3+3 — CID 140885398

IUPAC2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium
SMILESCCCCCC[n+]1ccc(-c2ccc[n+](C)c2-c2cc[n+](CCCCCC)cc2)cc1
InChIInChI=1S/C28H40N3/c1-4-6-8-10-19-30-21-14-25(15-22-30)27-13-12-18-29(3)28(27)26-16-23-31(24-17-26)20-11-9-7-5-2/h12-18,21-24H,4-11,19-20H2,1-3H3/q+3
InChIKeyRVEBYVSQOLURBD-UHFFFAOYSA-N
MW418.65 g/mol
LogP5.58
Rot. Bonds12

About 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium

2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium (PubChem CID 140885398) has the molecular formula C28H40N3+3 and a molecular weight of 418.65 g/mol. Its IUPAC name is 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium
PubChem CID140885398
Molecular FormulaC28H40N3+3
Molecular Weight418.65 g/mol
Exact Mass418.32
IUPAC Name2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium
SMILESCCCCCC[n+]1ccc(-c2ccc[n+](C)c2-c2cc[n+](CCCCCC)cc2)cc1
InChIInChI=1S/C28H40N3/c1-4-6-8-10-19-30-21-14-25(15-22-30)27-13-12-18-29(3)28(27)26-16-23-31(24-17-26)20-11-9-7-5-2/h12-18,21-24H,4-11,19-20H2,1-3H3/q+3
InChIKeyRVEBYVSQOLURBD-UHFFFAOYSA-N
XLogP5.58
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.65
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium with MolForge

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Related Compounds

1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212
1-hexadecylpyridin-1-ium
CID 159475499

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium (CID 140885398) is 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium is CCCCCC[n+]1ccc(-c2ccc[n+](C)c2-c2cc[n+](CCCCCC)cc2)cc1.
What is the InChIKey of 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium?
The InChIKey is RVEBYVSQOLURBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N3/c1-4-6-8-10-19-30-21-14-25(15-22-30)27-13-12-18-29(3)28(27)26-16-23-31(24-17-26)20-11-9-7-5-2/h12-18,21-24H,4-11,19-20H2,1-3H3/q+3.
What are the key properties of 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium?
2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium has a molecular weight of 418.65 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 140885398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).