4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C38H44ClI4N2O6S2+ — CID 129165002

About 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 129165002) has the molecular formula C38H44ClI4N2O6S2+ and a molecular weight of 1231.98 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 129165002
• Molecular Formula: C38H44ClI4N2O6S2+
• Molecular Weight: 1231.98 g/mol
• Exact Mass: 1230.85
• IUPAC Name: 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCCS(=O)(=O)O)c4cc(I)cc(I)c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2cc(I)cc(I)c21
• InChI: InChI=1S/C38H43ClI4N2O6S2/c1-37(2)32(44(16-5-7-18-52(46,47)48)30-22-26(40)20-28(42)34(30)37)14-12-24-10-9-11-25(36(24)39)13-15-33-38(3,4)35-29(43)21-27(41)23-31(35)45(33)17-6-8-19-53(49,50)51/h12-15,20-23H,5-11,16-19H2,1-4H3,(H-,46,47,48,49,50,51)/p+1
• InChIKey: YCTVRWXMYSWIBL-UHFFFAOYSA-O
• XLogP: 10.66
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.98
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 129165002) is 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCCS(=O)(=O)O)c4cc(I)cc(I)c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2cc(I)cc(I)c21.

What is the InChIKey of 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is YCTVRWXMYSWIBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H43ClI4N2O6S2/c1-37(2)32(44(16-5-7-18-52(46,47)48)30-22-26(40)20-28(42)34(30)37)14-12-24-10-9-11-25(36(24)39)13-15-33-38(3,4)35-29(43)21-27(41)23-31(35)45(33)17-6-8-19-53(49,50)51/h12-15,20-23H,5-11,16-19H2,1-4H3,(H-,46,47,48,49,50,51)/p+1.

What are the key properties of 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 1231.98 g/mol, XLogP of 10.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[4,6-diiodo-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,6-diiodo-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 129165002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).