3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C36H41N2O6S4+ — CID 134464952

About 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 134464952) has the molecular formula C36H41N2O6S4+ and a molecular weight of 726.00 g/mol. Its IUPAC name is 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 134464952
• Molecular Formula: C36H41N2O6S4+
• Molecular Weight: 726.00 g/mol
• Exact Mass: 725.18
• IUPAC Name: 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: Cc1cc2c(cc1C)N(CCCS(=O)(=O)O)C(=CC=C(C=Cc1sc3cc(C)c(C)cc3[n+]1CCCS(=O)(=O)O)Cc1ccccc1)S2
• InChI: InChI=1S/C36H40N2O6S4/c1-25-20-31-33(22-27(25)3)45-35(37(31)16-8-18-47(39,40)41)14-12-30(24-29-10-6-5-7-11-29)13-15-36-38(17-9-19-48(42,43)44)32-21-26(2)28(4)23-34(32)46-36/h5-7,10-15,20-23H,8-9,16-19,24H2,1-4H3,(H-,39,40,41,42,43,44)/p+1
• InChIKey: WXPXXGIHZJPYFN-UHFFFAOYSA-O
• XLogP: 7.61
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.00
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 134464952) is 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is Cc1cc2c(cc1C)N(CCCS(=O)(=O)O)C(=CC=C(C=Cc1sc3cc(C)c(C)cc3[n+]1CCCS(=O)(=O)O)Cc1ccccc1)S2.

What is the InChIKey of 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is WXPXXGIHZJPYFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H40N2O6S4/c1-25-20-31-33(22-27(25)3)45-35(37(31)16-8-18-47(39,40)41)14-12-30(24-29-10-6-5-7-11-29)13-15-36-38(17-9-19-48(42,43)44)32-21-26(2)28(4)23-34(32)46-36/h5-7,10-15,20-23H,8-9,16-19,24H2,1-4H3,(H-,39,40,41,42,43,44)/p+1.

What are the key properties of 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 726.00 g/mol, XLogP of 7.61, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-benzyl-5-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 134464952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).