4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C51H53F3N3O8S3+ — CID 137286544

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 137286544) has the molecular formula C51H53F3N3O8S3+ and a molecular weight of 989.19 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 137286544
• Molecular Formula: C51H53F3N3O8S3+
• Molecular Weight: 989.19 g/mol
• Exact Mass: 988.29
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CN(C1=C(/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)c2ccccc2/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C51H52F3N3O8S3/c1-49(2)44(56(30-12-14-32-66(58,59)60)42-26-22-34-16-6-8-18-36(34)46(42)49)28-24-40-38-20-10-11-21-39(38)41(48(40)55(5)68(64,65)51(52,53)54)25-29-45-50(3,4)47-37-19-9-7-17-35(37)23-27-43(47)57(45)31-13-15-33-67(61,62)63/h6-11,16-29H,12-15,30-33H2,1-5H3,(H-,58,59,60,61,62,63)/p+1
• InChIKey: KKCJEJZRVQXVQP-UHFFFAOYSA-O
• XLogP: 10.53
• TPSA: 152.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.19
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 137286544) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CN(C1=C(/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)c2ccccc2/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C)S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is KKCJEJZRVQXVQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H52F3N3O8S3/c1-49(2)44(56(30-12-14-32-66(58,59)60)42-26-22-34-16-6-8-18-36(34)46(42)49)28-24-40-38-20-10-11-21-39(38)41(48(40)55(5)68(64,65)51(52,53)54)25-29-45-50(3,4)47-37-19-9-7-17-35(37)23-27-43(47)57(45)31-13-15-33-67(61,62)63/h6-11,16-29H,12-15,30-33H2,1-5H3,(H-,58,59,60,61,62,63)/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 989.19 g/mol, XLogP of 10.53, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 137286544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).