3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C27H33N2O6S4+ — CID 3096461

About 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 3096461) has the molecular formula C27H33N2O6S4+ and a molecular weight of 609.84 g/mol. Its IUPAC name is 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 3096461
• Molecular Formula: C27H33N2O6S4+
• Molecular Weight: 609.84 g/mol
• Exact Mass: 609.12
• IUPAC Name: 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1sc2cc(C)ccc2[n+]1CCCS(=O)(=O)O)C=C1Sc2cc(C)ccc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C27H32N2O6S4/c1-4-21(17-26-28(11-5-13-38(30,31)32)22-9-7-19(2)15-24(22)36-26)18-27-29(12-6-14-39(33,34)35)23-10-8-20(3)16-25(23)37-27/h7-10,15-18H,4-6,11-14H2,1-3H3,(H-,30,31,32,33,34,35)/p+1
• InChIKey: LVTVMLLUCNYTCB-UHFFFAOYSA-O
• XLogP: 5.61
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.84
LogP ≤ 5	5.61
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 3096461) is 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCC(=Cc1sc2cc(C)ccc2[n+]1CCCS(=O)(=O)O)C=C1Sc2cc(C)ccc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is LVTVMLLUCNYTCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O6S4/c1-4-21(17-26-28(11-5-13-38(30,31)32)22-9-7-19(2)15-24(22)36-26)18-27-29(12-6-14-39(33,34)35)23-10-8-20(3)16-25(23)37-27/h7-10,15-18H,4-6,11-14H2,1-3H3,(H-,30,31,32,33,34,35)/p+1.

What are the key properties of 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 609.84 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-methyl-2-[2-[[6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 3096461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).