5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate

C33H33Cl2N2O3S3+ — CID 58633608

About 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate

5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate (PubChem CID 58633608) has the molecular formula C33H33Cl2N2O3S3+ and a molecular weight of 672.75 g/mol. Its IUPAC name is 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate
• PubChem CID: 58633608
• Molecular Formula: C33H33Cl2N2O3S3+
• Molecular Weight: 672.75 g/mol
• Exact Mass: 671.10
• IUPAC Name: 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate
• SMILES: CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCc1ccccc1)C=C1Sc2ccc(Cl)cc2[N+]12CCCC2S(=O)(=O)[O-]
• InChI: InChI=1S/C33H33Cl2N2O3S3/c1-2-23(20-32-37(18-8-12-33(37)43(38,39)40)28-22-26(35)14-16-30(28)42-32)19-31-36(27-21-25(34)13-15-29(27)41-31)17-7-6-11-24-9-4-3-5-10-24/h3-5,9-10,13-16,19-22,33H,2,6-8,11-12,17-18H2,1H3/q+1
• InChIKey: PJQROTVMTMBDON-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 61.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate?

The IUPAC name of 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate (CID 58633608) is 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate.

What is the SMILES notation for 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate?

The canonical SMILES for 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate is CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCCc1ccccc1)C=C1Sc2ccc(Cl)cc2[N+]12CCCC2S(=O)(=O)[O-].

What is the InChIKey of 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate?

The InChIKey is PJQROTVMTMBDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N2O3S3/c1-2-23(20-32-37(18-8-12-33(37)43(38,39)40)28-22-26(35)14-16-30(28)42-32)19-31-36(27-21-25(34)13-15-29(27)41-31)17-7-6-11-24-9-4-3-5-10-24/h3-5,9-10,13-16,19-22,33H,2,6-8,11-12,17-18H2,1H3/q+1.

What are the key properties of 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate?

5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate has a molecular weight of 672.75 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate is sourced from PubChem (CID 58633608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).