3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine

C27H36ClIN3O6S4+ — CID 160937760

About 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine

3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine (PubChem CID 160937760) has the molecular formula C27H36ClIN3O6S4+ and a molecular weight of 789.22 g/mol. Its IUPAC name is 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine
• PubChem CID: 160937760
• Molecular Formula: C27H36ClIN3O6S4+
• Molecular Weight: 789.22 g/mol
• Exact Mass: 788.02
• IUPAC Name: 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine
• SMILES: CCN(CC)CC.O=S(=O)(O)CCCN1C(=Cc2sc3ccc(I)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C21H20ClIN2O6S4.C6H15N/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21;1-4-7(5-2)6-3/h3-6,11-13H,1-2,7-10H2,(H-,26,27,28,29,30,31);4-6H2,1-3H3/p+1
• InChIKey: LJEOCXYYQLAGCK-UHFFFAOYSA-O
• XLogP: 6.26
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.22
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine?

The IUPAC name of 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine (CID 160937760) is 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine.

What is the SMILES notation for 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine?

The canonical SMILES for 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine is CCN(CC)CC.O=S(=O)(O)CCCN1C(=Cc2sc3ccc(I)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine?

The InChIKey is LJEOCXYYQLAGCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20ClIN2O6S4.C6H15N/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21;1-4-7(5-2)6-3/h3-6,11-13H,1-2,7-10H2,(H-,26,27,28,29,30,31);4-6H2,1-3H3/p+1.

What are the key properties of 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine?

3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine has a molecular weight of 789.22 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 160937760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).