4-hydroxynaphthalene-1-sulfonate;tributylazanium

C22H35NO4S — CID 87179244

IUPAC4-hydroxynaphthalene-1-sulfonate;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.O=S(=O)([O-])c1ccc(O)c2ccccc12
InChIInChI=1S/C12H27N.C10H8O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h4-12H2,1-3H3;1-6,11H,(H,12,13,14)
InChIKeyVOLWYRLFFMDEJK-UHFFFAOYSA-N
MW409.59 g/mol
LogP3.72
Rot. Bonds10

About 4-hydroxynaphthalene-1-sulfonate;tributylazanium

4-hydroxynaphthalene-1-sulfonate;tributylazanium (PubChem CID 87179244) has the molecular formula C22H35NO4S and a molecular weight of 409.59 g/mol. Its IUPAC name is 4-hydroxynaphthalene-1-sulfonate;tributylazanium.

Molecular Properties

Compound Name4-hydroxynaphthalene-1-sulfonate;tributylazanium
PubChem CID87179244
Molecular FormulaC22H35NO4S
Molecular Weight409.59 g/mol
Exact Mass409.23
IUPAC Name4-hydroxynaphthalene-1-sulfonate;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.O=S(=O)([O-])c1ccc(O)c2ccccc12
InChIInChI=1S/C12H27N.C10H8O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h4-12H2,1-3H3;1-6,11H,(H,12,13,14)
InChIKeyVOLWYRLFFMDEJK-UHFFFAOYSA-N
XLogP3.72
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
sodium 4-propylnaphthalene-1-sulfonate
CID 23722881
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
2,3-diaminobenzenesulfonate;tripentylazanium
CID 139707306
3-hydroxybenzenesulfonate;trioctadecylazanium
CID 139841097
potassium 1-butylnaphthalene-2-sulfonate
CID 101317127
barium(2+);bis(3,4-dioctadecylnaphthalene-1-sulfonate)
CID 101319352
sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189

Frequently Asked Questions

What is the IUPAC name of 4-hydroxynaphthalene-1-sulfonate;tributylazanium?
The IUPAC name of 4-hydroxynaphthalene-1-sulfonate;tributylazanium (CID 87179244) is 4-hydroxynaphthalene-1-sulfonate;tributylazanium.
What is the SMILES notation for 4-hydroxynaphthalene-1-sulfonate;tributylazanium?
The canonical SMILES for 4-hydroxynaphthalene-1-sulfonate;tributylazanium is CCCC[NH+](CCCC)CCCC.O=S(=O)([O-])c1ccc(O)c2ccccc12.
What is the InChIKey of 4-hydroxynaphthalene-1-sulfonate;tributylazanium?
The InChIKey is VOLWYRLFFMDEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C10H8O4S/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h4-12H2,1-3H3;1-6,11H,(H,12,13,14).
What are the key properties of 4-hydroxynaphthalene-1-sulfonate;tributylazanium?
4-hydroxynaphthalene-1-sulfonate;tributylazanium has a molecular weight of 409.59 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxynaphthalene-1-sulfonate;tributylazanium is sourced from PubChem (CID 87179244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).