methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium

C28H48N2O6S2 — CID 71429108

IUPACmethanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCC)cc2)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C26H42N2.2CH4O3S/c1-3-5-7-9-11-13-19-27-21-15-25(16-22-27)26-17-23-28(24-18-26)20-14-12-10-8-6-4-2;2*1-5(2,3)4/h15-18,21-24H,3-14,19-20H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyXFDOITTTXJHRMZ-UHFFFAOYSA-L
MW572.83 g/mol
LogP4.97
Rot. Bonds15

About methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium

methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 71429108) has the molecular formula C28H48N2O6S2 and a molecular weight of 572.83 g/mol. Its IUPAC name is methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Namemethanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID71429108
Molecular FormulaC28H48N2O6S2
Molecular Weight572.83 g/mol
Exact Mass572.30
IUPAC Namemethanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCC)cc2)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C26H42N2.2CH4O3S/c1-3-5-7-9-11-13-19-27-21-15-25(16-22-27)26-17-23-28(24-18-26)20-14-12-10-8-6-4-2;2*1-5(2,3)4/h15-18,21-24H,3-14,19-20H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyXFDOITTTXJHRMZ-UHFFFAOYSA-L
XLogP4.97
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.83
LogP ≤ 54.97
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 methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium with MolForge

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Related Compounds

1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
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 methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium (CID 71429108) is methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium is CCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCC)cc2)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is XFDOITTTXJHRMZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H42N2.2CH4O3S/c1-3-5-7-9-11-13-19-27-21-15-25(16-22-27)26-17-23-28(24-18-26)20-14-12-10-8-6-4-2;2*1-5(2,3)4/h15-18,21-24H,3-14,19-20H2,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2.
What are the key properties of methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium?
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 572.83 g/mol, XLogP of 4.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 71429108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).