2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate

C32H30N2O6S4 — CID 3118064

About 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate

2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate (PubChem CID 3118064) has the molecular formula C32H30N2O6S4 and a molecular weight of 666.87 g/mol. Its IUPAC name is 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate
• PubChem CID: 3118064
• Molecular Formula: C32H30N2O6S4
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.10
• IUPAC Name: 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate
• SMILES: CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc3ccccc3c2N1CCS(=O)(=O)[O-]
• InChI: InChI=1S/C32H30N2O6S4/c1-2-22(21-30-34(17-19-44(38,39)40)32-26-11-6-4-9-24(26)13-15-28(32)42-30)20-29-33(16-7-18-43(35,36)37)31-25-10-5-3-8-23(25)12-14-27(31)41-29/h3-6,8-15,20-21H,2,7,16-19H2,1H3,(H-,35,36,37,38,39,40)
• InChIKey: NJAQMAKNAVHUNL-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 118.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate?

The IUPAC name of 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate (CID 3118064) is 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate.

What is the SMILES notation for 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate?

The canonical SMILES for 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate is CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc3ccccc3c2N1CCS(=O)(=O)[O-].

What is the InChIKey of 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate?

The InChIKey is NJAQMAKNAVHUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O6S4/c1-2-22(21-30-34(17-19-44(38,39)40)32-26-11-6-4-9-24(26)13-15-28(32)42-30)20-29-33(16-7-18-43(35,36)37)31-25-10-5-3-8-23(25)12-14-27(31)41-29/h3-6,8-15,20-21H,2,7,16-19H2,1H3,(H-,35,36,37,38,39,40).

What are the key properties of 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate?

2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate has a molecular weight of 666.87 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzothiazol-1-yl]ethanesulfonate is sourced from PubChem (CID 3118064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).