(2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate

C40H40ClN2O6S2- — CID 58817010

About (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate

(2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate (PubChem CID 58817010) has the molecular formula C40H40ClN2O6S2- and a molecular weight of 744.36 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate
• PubChem CID: 58817010
• Molecular Formula: C40H40ClN2O6S2-
• Molecular Weight: 744.36 g/mol
• Exact Mass: 743.20
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate
• SMILES: CN1/C(=C/C=C2\CCCC(CCC3=[N+](C)c4ccc5cc(SOO[O-])ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C40H41ClN2O6S2/c1-39(2)34(42(5)32-18-10-26-22-28(50-49-48-44)14-16-30(26)36(32)39)20-12-24-8-7-9-25(38(24)41)13-21-35-40(3,4)37-31-17-15-29(51(45,46)47)23-27(31)11-19-33(37)43(35)6/h10-11,13-19,21-23H,7-9,12,20H2,1-6H3,(H-,44,45,46,47)/p-1/b25-13+,35-21+
• InChIKey: KOLMBSFZQWJDMP-JVBBBSAUSA-M
• XLogP: 8.83
• TPSA: 104.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.36
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate (CID 58817010) is (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate is CN1/C(=C/C=C2\CCCC(CCC3=[N+](C)c4ccc5cc(SOO[O-])ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate?

The InChIKey is KOLMBSFZQWJDMP-JVBBBSAUSA-M. The full InChI is InChI=1S/C40H41ClN2O6S2/c1-39(2)34(42(5)32-18-10-26-22-28(50-49-48-44)14-16-30(26)36(32)39)20-12-24-8-7-9-25(38(24)41)13-21-35-40(3,4)37-31-17-15-29(51(45,46)47)23-27(31)11-19-33(37)43(35)6/h10-11,13-19,21-23H,7-9,12,20H2,1-6H3,(H-,44,45,46,47)/p-1/b25-13+,35-21+.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate?

(2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate has a molecular weight of 744.36 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-3-[2-(1,1,3-trimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate is sourced from PubChem (CID 58817010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).