4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C44H58I2N3O5S+ — CID 135998003

About 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 135998003) has the molecular formula C44H58I2N3O5S+ and a molecular weight of 994.84 g/mol. Its IUPAC name is 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 135998003
• Molecular Formula: C44H58I2N3O5S+
• Molecular Weight: 994.84 g/mol
• Exact Mass: 994.22
• IUPAC Name: 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(N(C)C(=O)OC(C)(C)C)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(I)cc4C3(C)C)CC2)C(C)(C)c2cc(I)ccc21
• InChI: InChI=1S/C44H57I2N3O5S/c1-10-11-12-25-48-36-21-19-32(45)28-34(36)43(5,6)38(48)23-17-30-15-16-31(40(30)47(9)41(50)54-42(2,3)4)18-24-39-44(7,8)35-29-33(46)20-22-37(35)49(39)26-13-14-27-55(51,52)53/h17-24,28-29H,10-16,25-27H2,1-9H3/p+1
• InChIKey: SORCEJQHLKGUMA-UHFFFAOYSA-O
• XLogP: 11.21
• TPSA: 90.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.84
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 135998003) is 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CCCCC[N+]1=C(/C=C/C2=C(N(C)C(=O)OC(C)(C)C)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(I)cc4C3(C)C)CC2)C(C)(C)c2cc(I)ccc21.

What is the InChIKey of 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is SORCEJQHLKGUMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H57I2N3O5S/c1-10-11-12-25-48-36-21-19-32(45)28-34(36)43(5,6)38(48)23-17-30-15-16-31(40(30)47(9)41(50)54-42(2,3)4)18-24-39-44(7,8)35-29-33(46)20-22-37(35)49(39)26-13-14-27-55(51,52)53/h17-24,28-29H,10-16,25-27H2,1-9H3/p+1.

What are the key properties of 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 994.84 g/mol, XLogP of 11.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 135998003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).