1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate

C24H40N2O6S2 — CID 71429109

IUPAC1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
SMILESCCCCCC[n+]1ccc(-c2cc[n+](CCCCCC)cc2)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C22H34N2.2CH4O3S/c1-3-5-7-9-15-23-17-11-21(12-18-23)22-13-19-24(20-14-22)16-10-8-6-4-2;2*1-5(2,3)4/h11-14,17-20H,3-10,15-16H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyJHGOROSHSDVZTJ-UHFFFAOYSA-L
MW516.73 g/mol
LogP3.41
Rot. Bonds11

About 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate

1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate (PubChem CID 71429109) has the molecular formula C24H40N2O6S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
PubChem CID71429109
Molecular FormulaC24H40N2O6S2
Molecular Weight516.73 g/mol
Exact Mass516.23
IUPAC Name1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
SMILESCCCCCC[n+]1ccc(-c2cc[n+](CCCCCC)cc2)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C22H34N2.2CH4O3S/c1-3-5-7-9-15-23-17-11-21(12-18-23)22-13-19-24(20-14-22)16-10-8-6-4-2;2*1-5(2,3)4/h11-14,17-20H,3-10,15-16H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyJHGOROSHSDVZTJ-UHFFFAOYSA-L
XLogP3.41
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate with MolForge

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Related Compounds

methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
CID 171571133
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-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-butyl-4-ethylpyridin-1-ium;methanesulfonate
CID 171570480
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

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate?
The IUPAC name of 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate (CID 71429109) is 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate.
What is the SMILES notation for 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate?
The canonical SMILES for 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate is CCCCCC[n+]1ccc(-c2cc[n+](CCCCCC)cc2)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].
What is the InChIKey of 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate?
The InChIKey is JHGOROSHSDVZTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34N2.2CH4O3S/c1-3-5-7-9-15-23-17-11-21(12-18-23)22-13-19-24(20-14-22)16-10-8-6-4-2;2*1-5(2,3)4/h11-14,17-20H,3-10,15-16H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2.
What are the key properties of 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate?
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate has a molecular weight of 516.73 g/mol, XLogP of 3.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate is sourced from PubChem (CID 71429109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).