3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium

C69H76Cl2N5O9S7+ — CID 136614245

About 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium

3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium (PubChem CID 136614245) has the molecular formula C69H76Cl2N5O9S7+ and a molecular weight of 1414.77 g/mol. Its IUPAC name is 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium
• PubChem CID: 136614245
• Molecular Formula: C69H76Cl2N5O9S7+
• Molecular Weight: 1414.77 g/mol
• Exact Mass: 1412.31
• IUPAC Name: 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium
• SMILES: CCC(/C=C1\Sc2ccc3ccccc3c2N1C(CC)(CC)CC)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-].CCC(=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O.CC[n+]1ccccc1
• InChI: InChI=1S/C37H40N2O3S3.C25H26Cl2N2O6S4.C7H10N/c1-5-26(24-33-38(22-13-23-45(40,41)42)35-29-16-11-9-14-27(29)18-20-31(35)43-33)25-34-39(37(6-2,7-3)8-4)36-30-17-12-10-15-28(30)19-21-32(36)44-34;1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25;1-2-8-6-4-3-5-7-8/h9-12,14-21,24-25H,5-8,13,22-23H2,1-4H3;5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35);3-7H,2H2,1H3/q;;+1
• InChIKey: JYOXUVUOIYDEQU-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 186.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.77
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium?

The IUPAC name of 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium (CID 136614245) is 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium.

What is the SMILES notation for 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium?

The canonical SMILES for 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium is CCC(/C=C1\Sc2ccc3ccccc3c2N1C(CC)(CC)CC)=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-].CCC(=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O.CC[n+]1ccccc1.

What is the InChIKey of 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium?

The InChIKey is JYOXUVUOIYDEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O3S3.C25H26Cl2N2O6S4.C7H10N/c1-5-26(24-33-38(22-13-23-45(40,41)42)35-29-16-11-9-14-27(29)18-20-31(35)43-33)25-34-39(37(6-2,7-3)8-4)36-30-17-12-10-15-28(30)19-21-32(36)44-34;1-2-17(13-24-28(9-3-11-38(30,31)32)20-15-18(26)5-7-22(20)36-24)14-25-29(10-4-12-39(33,34)35)21-16-19(27)6-8-23(21)37-25;1-2-8-6-4-3-5-7-8/h9-12,14-21,24-25H,5-8,13,22-23H2,1-4H3;5-8,13-16H,2-4,9-12H2,1H3,(H-,30,31,32,33,34,35);3-7H,2H2,1H3/q;;+1.

What are the key properties of 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium?

3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium has a molecular weight of 1414.77 g/mol, XLogP of 16.60, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;3-[2-[(E)-2-[(Z)-[1-(3-ethylpentan-3-yl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate;1-ethylpyridin-1-ium is sourced from PubChem (CID 136614245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).