3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine

C31H39ClN3O6S4- — CID 158489362

About 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine

3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine (PubChem CID 158489362) has the molecular formula C31H39ClN3O6S4- and a molecular weight of 713.39 g/mol. Its IUPAC name is 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine
• PubChem CID: 158489362
• Molecular Formula: C31H39ClN3O6S4-
• Molecular Weight: 713.39 g/mol
• Exact Mass: 712.14
• IUPAC Name: 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine
• SMILES: CC.CCNCC.O=S(=O)([O-])CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21
• InChI: InChI=1S/C25H23ClN2O6S4.C4H11N.C2H6/c26-18-8-10-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-9-22(25)36-24;1-3-5-4-2;1-2/h1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);5H,3-4H2,1-2H3;1-2H3/p-1
• InChIKey: VICKFOAWOLAONJ-UHFFFAOYSA-M
• XLogP: 6.42
• TPSA: 133.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.39
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine?

The IUPAC name of 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine (CID 158489362) is 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine.

What is the SMILES notation for 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine?

The canonical SMILES for 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine is CC.CCNCC.O=S(=O)([O-])CCCN1C(=Cc2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine?

The InChIKey is VICKFOAWOLAONJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23ClN2O6S4.C4H11N.C2H6/c26-18-8-10-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-9-22(25)36-24;1-3-5-4-2;1-2/h1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);5H,3-4H2,1-2H3;1-2H3/p-1.

What are the key properties of 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine?

3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine has a molecular weight of 713.39 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine is sourced from PubChem (CID 158489362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).