3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C30H30Cl2N3O6S4+ — CID 177462969

About 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 177462969) has the molecular formula C30H30Cl2N3O6S4+ and a molecular weight of 727.76 g/mol. Its IUPAC name is 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 177462969
• Molecular Formula: C30H30Cl2N3O6S4+
• Molecular Weight: 727.76 g/mol
• Exact Mass: 726.04
• IUPAC Name: 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O[n+]1ccccc1
• InChI: InChI=1S/C30H30Cl2N3O6S4/c1-2-22(18-29-34(14-6-16-44(36,37)38)25-20-23(31)8-10-27(25)42-29)19-30-35(26-21-24(32)9-11-28(26)43-30)15-7-17-45(39,40)41-33-12-4-3-5-13-33/h3-5,8-13,18-21H,2,6-7,14-17H2,1H3/q+1
• InChIKey: LNVIOTPAPVSSHM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 111.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.76
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 177462969) is 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCC(=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O[n+]1ccccc1.

What is the InChIKey of 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is LNVIOTPAPVSSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N3O6S4/c1-2-22(18-29-34(14-6-16-44(36,37)38)25-20-23(31)8-10-27(25)42-29)19-30-35(26-21-24(32)9-11-28(26)43-30)15-7-17-45(39,40)41-33-12-4-3-5-13-33/h3-5,8-13,18-21H,2,6-7,14-17H2,1H3/q+1.

What are the key properties of 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?

3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 727.76 g/mol, XLogP of 5.81, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 177462969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).