3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

C32H31N2O6S4+ — CID 59090497

About 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 59090497) has the molecular formula C32H31N2O6S4+ and a molecular weight of 667.88 g/mol. Its IUPAC name is 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 59090497
• Molecular Formula: C32H31N2O6S4+
• Molecular Weight: 667.88 g/mol
• Exact Mass: 667.11
• IUPAC Name: 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc3ccccc3c2N1CCOS(=O)O
• InChI: InChI=1S/C32H30N2O6S4/c1-2-22(21-30-34(17-18-40-43(35)36)32-26-11-6-4-9-24(26)13-15-28(32)42-30)20-29-33(16-7-19-44(37,38)39)31-25-10-5-3-8-23(25)12-14-27(31)41-29/h3-6,8-15,20-21H,2,7,16-19H2,1H3,(H-,35,36,37,38,39)/p+1
• InChIKey: QHJAVWQJDAYFME-UHFFFAOYSA-O
• XLogP: 7.17
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.88
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid (CID 59090497) is 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc3ccccc3c2N1CCOS(=O)O.

What is the InChIKey of 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is QHJAVWQJDAYFME-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30N2O6S4/c1-2-22(21-30-34(17-18-40-43(35)36)32-26-11-6-4-9-24(26)13-15-28(32)42-30)20-29-33(16-7-19-44(37,38)39)31-25-10-5-3-8-23(25)12-14-27(31)41-29/h3-6,8-15,20-21H,2,7,16-19H2,1H3,(H-,35,36,37,38,39)/p+1.

What are the key properties of 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 667.88 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-(2-sulfinooxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59090497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).