bis(1-dodecylpyridin-1-ium);sulfonato sulfate

C34H60N2O7S2 — CID 67854574

IUPACbis(1-dodecylpyridin-1-ium);sulfonato sulfate
SMILESCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])OS(=O)(=O)[O-]
InChIInChI=1S/2C17H30N.H2O7S2/c2*1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-8(2,3)7-9(4,5)6/h2*11,13-14,16-17H,2-10,12,15H2,1H3;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
InChIKeyAQINKRZEWGMGCW-UHFFFAOYSA-L
MW673.00 g/mol
LogP7.71
Rot. Bonds24

About bis(1-dodecylpyridin-1-ium);sulfonato sulfate

bis(1-dodecylpyridin-1-ium);sulfonato sulfate (PubChem CID 67854574) has the molecular formula C34H60N2O7S2 and a molecular weight of 673.00 g/mol. Its IUPAC name is bis(1-dodecylpyridin-1-ium);sulfonato sulfate.

Molecular Properties

Compound Namebis(1-dodecylpyridin-1-ium);sulfonato sulfate
PubChem CID67854574
Molecular FormulaC34H60N2O7S2
Molecular Weight673.00 g/mol
Exact Mass672.38
IUPAC Namebis(1-dodecylpyridin-1-ium);sulfonato sulfate
SMILESCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])OS(=O)(=O)[O-]
InChIInChI=1S/2C17H30N.H2O7S2/c2*1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-8(2,3)7-9(4,5)6/h2*11,13-14,16-17H,2-10,12,15H2,1H3;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
InChIKeyAQINKRZEWGMGCW-UHFFFAOYSA-L
XLogP7.71
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.00
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
disodium;1-hexadecylpyridin-1-ium
CID 67644127
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545

Frequently Asked Questions

What is the IUPAC name of bis(1-dodecylpyridin-1-ium);sulfonato sulfate?
The IUPAC name of bis(1-dodecylpyridin-1-ium);sulfonato sulfate (CID 67854574) is bis(1-dodecylpyridin-1-ium);sulfonato sulfate.
What is the SMILES notation for bis(1-dodecylpyridin-1-ium);sulfonato sulfate?
The canonical SMILES for bis(1-dodecylpyridin-1-ium);sulfonato sulfate is CCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCC[n+]1ccccc1.O=S(=O)([O-])OS(=O)(=O)[O-].
What is the InChIKey of bis(1-dodecylpyridin-1-ium);sulfonato sulfate?
The InChIKey is AQINKRZEWGMGCW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H30N.H2O7S2/c2*1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-8(2,3)7-9(4,5)6/h2*11,13-14,16-17H,2-10,12,15H2,1H3;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2.
What are the key properties of bis(1-dodecylpyridin-1-ium);sulfonato sulfate?
bis(1-dodecylpyridin-1-ium);sulfonato sulfate has a molecular weight of 673.00 g/mol, XLogP of 7.71, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-dodecylpyridin-1-ium);sulfonato sulfate is sourced from PubChem (CID 67854574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).