3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid

C49H49F3N3O8S3+ — CID 166913658

About 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid (PubChem CID 166913658) has the molecular formula C49H49F3N3O8S3+ and a molecular weight of 961.14 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
• PubChem CID: 166913658
• Molecular Formula: C49H49F3N3O8S3+
• Molecular Weight: 961.14 g/mol
• Exact Mass: 960.26
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
• SMILES: CN(C1=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)c2ccccc2/C1=C\C=C1\N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C49H48F3N3O8S3/c1-47(2)42(54(28-12-30-64(56,57)58)40-24-20-32-14-6-8-16-34(32)44(40)47)26-22-38-36-18-10-11-19-37(36)39(46(38)53(5)66(62,63)49(50,51)52)23-27-43-48(3,4)45-35-17-9-7-15-33(35)21-25-41(45)55(43)29-13-31-65(59,60)61/h6-11,14-27H,12-13,28-31H2,1-5H3,(H-,56,57,58,59,60,61)/p+1
• InChIKey: XLLVZDZJJSPEDG-UHFFFAOYSA-O
• XLogP: 9.75
• TPSA: 152.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.14
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid (CID 166913658) is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid is CN(C1=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)c2ccccc2/C1=C\C=C1\N(CCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)S(=O)(=O)C(F)(F)F.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

The InChIKey is XLLVZDZJJSPEDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H48F3N3O8S3/c1-47(2)42(54(28-12-30-64(56,57)58)40-24-20-32-14-6-8-16-34(32)44(40)47)26-22-38-36-18-10-11-19-37(36)39(46(38)53(5)66(62,63)49(50,51)52)23-27-43-48(3,4)45-35-17-9-7-15-33(35)21-25-41(45)55(43)29-13-31-65(59,60)61/h6-11,14-27H,12-13,28-31H2,1-5H3,(H-,56,57,58,59,60,61)/p+1.

What are the key properties of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid has a molecular weight of 961.14 g/mol, XLogP of 9.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 166913658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).