bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate

C24H26N2O6S2 — CID 140766386

IUPACbis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C10H8O6S2.2C7H10N/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-2-8-6-4-3-5-7-8/h1-6H,(H,11,12,13)(H,14,15,16);2*3-7H,2H2,1H3/q;2*+1/p-2
InChIKeyXDYUBMJZERSXEZ-UHFFFAOYSA-L
MW502.61 g/mol
LogP2.64
Rot. Bonds4

About bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate

bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate (PubChem CID 140766386) has the molecular formula C24H26N2O6S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate.

Molecular Properties

Compound Namebis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate
PubChem CID140766386
Molecular FormulaC24H26N2O6S2
Molecular Weight502.61 g/mol
Exact Mass502.12
IUPAC Namebis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12
InChIInChI=1S/C10H8O6S2.2C7H10N/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-2-8-6-4-3-5-7-8/h1-6H,(H,11,12,13)(H,14,15,16);2*3-7H,2H2,1H3/q;2*+1/p-2
InChIKeyXDYUBMJZERSXEZ-UHFFFAOYSA-L
XLogP2.64
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
potassium 5,6-diethylnaphthalene-1-sulfonate
CID 101322426
5-sulfonaphthalene-1-sulfonate
CID 3517121
2-tert-butyl-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonate
CID 168800235
dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
3-methylnaphthalene-1,5-disulfonate
CID 58611257
tris(1-ethylpyridin-1-ium);trichloride
CID 175102745
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
5-azaniumylnaphthalene-1-sulfonate;hydrate
CID 139060322
calcium bis(5,7-diethylnaphthalene-1-sulfonate)
CID 101324467
bis(1-ethyl-3-methylpyridin-1-ium);sulfate
CID 175511752
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196

Frequently Asked Questions

What is the IUPAC name of bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate?
The IUPAC name of bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate (CID 140766386) is bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate.
What is the SMILES notation for bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate?
The canonical SMILES for bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate is CC[n+]1ccccc1.CC[n+]1ccccc1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12.
What is the InChIKey of bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate?
The InChIKey is XDYUBMJZERSXEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8O6S2.2C7H10N/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-2-8-6-4-3-5-7-8/h1-6H,(H,11,12,13)(H,14,15,16);2*3-7H,2H2,1H3/q;2*+1/p-2.
What are the key properties of bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate?
bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate has a molecular weight of 502.61 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylpyridin-1-ium);naphthalene-1,5-disulfonate is sourced from PubChem (CID 140766386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).