3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate

C33H31N2O6S4- — CID 20600367

About 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate

3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate (PubChem CID 20600367) has the molecular formula C33H31N2O6S4- and a molecular weight of 679.89 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate
• PubChem CID: 20600367
• Molecular Formula: C33H31N2O6S4-
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.11
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate
• SMILES: CCC(/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc3ccccc3c2[n+]1CCCSOO[O-]
• InChI: InChI=1S/C33H32N2O6S4/c1-2-23(21-30-34(17-7-19-42-41-40-36)32-26-11-5-3-9-24(26)13-15-28(32)43-30)22-31-35(18-8-20-45(37,38)39)33-27-12-6-4-10-25(27)14-16-29(33)44-31/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39)/p-1
• InChIKey: IOEYXKYBAYENGO-UHFFFAOYSA-M
• XLogP: 6.94
• TPSA: 105.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate (CID 20600367) is 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate is CCC(/C=C1\Sc2ccc3ccccc3c2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc3ccccc3c2[n+]1CCCSOO[O-].

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

The InChIKey is IOEYXKYBAYENGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H32N2O6S4/c1-2-23(21-30-34(17-7-19-42-41-40-36)32-26-11-5-3-9-24(26)13-15-28(32)43-30)22-31-35(18-8-20-45(37,38)39)33-27-12-6-4-10-25(27)14-16-29(33)44-31/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39)/p-1.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate has a molecular weight of 679.89 g/mol, XLogP of 6.94, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[[1-(3-oxidoperoxysulfanylpropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 20600367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).