3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid

C18H18N4O6S4+2 — CID 89222431

IUPAC3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid
SMILESCC[n+]1c(N=Nc2sc3cc(S(=O)(=O)O)ccc3[n+]2CC)sc2cc(SOOO)ccc21
InChIInChI=1S/C18H16N4O6S4/c1-3-21-13-7-5-11(31-28-27-23)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(24,25)26)10-16(14)30-18/h5-10H,3-4H2,1-2H3/p+2
InChIKeyUULWXBBFRKWKOB-UHFFFAOYSA-P
MW514.63 g/mol
LogP4.82
Rot. Bonds8

About 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid

3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid (PubChem CID 89222431) has the molecular formula C18H18N4O6S4+2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid
PubChem CID89222431
Molecular FormulaC18H18N4O6S4+2
Molecular Weight514.63 g/mol
Exact Mass514.01
IUPAC Name3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid
SMILESCC[n+]1c(N=Nc2sc3cc(S(=O)(=O)O)ccc3[n+]2CC)sc2cc(SOOO)ccc21
InChIInChI=1S/C18H16N4O6S4/c1-3-21-13-7-5-11(31-28-27-23)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(24,25)26)10-16(14)30-18/h5-10H,3-4H2,1-2H3/p+2
InChIKeyUULWXBBFRKWKOB-UHFFFAOYSA-P
XLogP4.82
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid?
The IUPAC name of 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid (CID 89222431) is 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid.
What is the SMILES notation for 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid?
The canonical SMILES for 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid is CC[n+]1c(N=Nc2sc3cc(S(=O)(=O)O)ccc3[n+]2CC)sc2cc(SOOO)ccc21.
What is the InChIKey of 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid?
The InChIKey is UULWXBBFRKWKOB-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H16N4O6S4/c1-3-21-13-7-5-11(31-28-27-23)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(24,25)26)10-16(14)30-18/h5-10H,3-4H2,1-2H3/p+2.
What are the key properties of 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid?
3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid has a molecular weight of 514.63 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid is sourced from PubChem (CID 89222431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).