butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C94H120ClFN9O19S12-3 — CID 161113974

About butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 161113974) has the molecular formula C94H120ClFN9O19S12-3 and a molecular weight of 2119.29 g/mol. Its IUPAC name is butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 161113974
• Molecular Formula: C94H120ClFN9O19S12-3
• Molecular Weight: 2119.29 g/mol
• Exact Mass: 2116.50
• IUPAC Name: butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CCCC.CCCC.CCCC.CCN.CCN.CCN.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C/c1sc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)[O-])S2.O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21
• InChI: InChI=1S/C26H26N2O7S4.C25H23ClN2O6S4.C25H23FN2O6S4.3C4H10.3C2H7N/c1-35-19-9-11-22-21(16-19)27(12-4-14-38(29,30)31)24(36-22)17-25-28(13-5-15-39(32,33)34)26-20-7-3-2-6-18(20)8-10-23(26)37-25;2*26-18-8-10-21-20(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;3*1-3-4-2;3*1-2-3/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,29,30,31,32,33,34);2*1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);3*3-4H2,1-2H3;3*2-3H2,1H3/p-3
• InChIKey: UKBKGUHLQNNZLH-UHFFFAOYSA-K
• XLogP: 18.49
• TPSA: 451.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.29
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

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 butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 161113974) is butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCCC.CCCC.CCCC.CCN.CCN.CCN.COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C/c1sc3ccc4ccccc4c3[n+]1CCCS(=O)(=O)[O-])S2.O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21.

What is the InChIKey of butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is UKBKGUHLQNNZLH-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H26N2O7S4.C25H23ClN2O6S4.C25H23FN2O6S4.3C4H10.3C2H7N/c1-35-19-9-11-22-21(16-19)27(12-4-14-38(29,30)31)24(36-22)17-25-28(13-5-15-39(32,33)34)26-20-7-3-2-6-18(20)8-10-23(26)37-25;2*26-18-8-10-21-20(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;3*1-3-4-2;3*1-2-3/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,29,30,31,32,33,34);2*1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34);3*3-4H2,1-2H3;3*2-3H2,1H3/p-3.

What are the key properties of butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 2119.29 g/mol, XLogP of 18.49, 31 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for butane;3-[(2Z)-5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethanamine;3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-[(2Z)-5-methoxy-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 161113974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).