(Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium

C40H49F3I2N3O5S2+ — CID 58332528

About (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium

(Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium (PubChem CID 58332528) has the molecular formula C40H49F3I2N3O5S2+ and a molecular weight of 1026.78 g/mol. Its IUPAC name is (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium.

Molecular Properties

• Compound Name: (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium
• PubChem CID: 58332528
• Molecular Formula: C40H49F3I2N3O5S2+
• Molecular Weight: 1026.78 g/mol
• Exact Mass: 1026.11
• IUPAC Name: (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium
• SMILES: CCCCCN1/C(=C/C=C2\CCC(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccc(I)cc4C3(C)C)/C2=[N+](/C)S(=O)(=O)C(F)(F)F)C(C)(C)c2cc(I)ccc21
• InChI: InChI=1S/C40H48F3I2N3O5S2/c1-7-8-9-22-47-33-18-16-29(44)25-31(33)38(2,3)35(47)20-14-27-12-13-28(37(27)46(6)55(52,53)40(41,42)43)15-21-36-39(4,5)32-26-30(45)17-19-34(32)48(36)23-10-11-24-54(49,50)51/h14-21,25-26H,7-13,22-24H2,1-6H3/p+1
• InChIKey: QOYDMHBOJCVQEN-UHFFFAOYSA-O
• XLogP: 10.00
• TPSA: 98.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.78
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium?

The IUPAC name of (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium (CID 58332528) is (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium.

What is the SMILES notation for (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium?

The canonical SMILES for (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium is CCCCCN1/C(=C/C=C2\CCC(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccc(I)cc4C3(C)C)/C2=[N+](/C)S(=O)(=O)C(F)(F)F)C(C)(C)c2cc(I)ccc21.

What is the InChIKey of (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium?

The InChIKey is QOYDMHBOJCVQEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H48F3I2N3O5S2/c1-7-8-9-22-47-33-18-16-29(44)25-31(33)38(2,3)35(47)20-14-27-12-13-28(37(27)46(6)55(52,53)40(41,42)43)15-21-36-39(4,5)32-26-30(45)17-19-34(32)48(36)23-10-11-24-54(49,50)51/h14-21,25-26H,7-13,22-24H2,1-6H3/p+1.

What are the key properties of (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium?

(Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium has a molecular weight of 1026.78 g/mol, XLogP of 10.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 58332528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).