2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate

C42H42ClN2O12S4-3 — CID 22982314

About 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate

2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate (PubChem CID 22982314) has the molecular formula C42H42ClN2O12S4-3 and a molecular weight of 930.52 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate
• PubChem CID: 22982314
• Molecular Formula: C42H42ClN2O12S4-3
• Molecular Weight: 930.52 g/mol
• Exact Mass: 929.13
• IUPAC Name: 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/CC3N(CCS(=O)(=O)[O-])c4ccc5cc(OOO[S-])ccc5c4C3(C)C)CCC2)=[N+](CCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])ccc3c21
• InChI: InChI=1S/C42H45ClN2O12S4/c1-41(2)36(44(20-22-60(47,48)49)34-16-8-28-24-30(53-55-56-58)12-14-32(28)38(34)41)18-10-26-6-5-7-27(40(26)43)11-19-37-42(3,4)39-33-15-13-31(59-57-54-46)25-29(33)9-17-35(39)45(37)21-23-61(50,51)52/h8-17,19,24-25,36H,5-7,18,20-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,58)/p-3/b19-11+,26-10+
• InChIKey: ZGYNLSHBGXZGQC-MMZMFWEYSA-K
• XLogP: 7.11
• TPSA: 189.86 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.52
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate?

The IUPAC name of 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate (CID 22982314) is 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate.

What is the SMILES notation for 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate?

The canonical SMILES for 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/CC3N(CCS(=O)(=O)[O-])c4ccc5cc(OOO[S-])ccc5c4C3(C)C)CCC2)=[N+](CCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])ccc3c21.

What is the InChIKey of 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate?

The InChIKey is ZGYNLSHBGXZGQC-MMZMFWEYSA-K. The full InChI is InChI=1S/C42H45ClN2O12S4/c1-41(2)36(44(20-22-60(47,48)49)34-16-8-28-24-30(53-55-56-58)12-14-32(28)38(34)41)18-10-26-6-5-7-27(40(26)43)11-19-37-42(3,4)39-33-15-13-31(59-57-54-46)25-29(33)9-17-35(39)45(37)21-23-61(50,51)52/h8-17,19,24-25,36H,5-7,18,20-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,58)/p-3/b19-11+,26-10+.

What are the key properties of 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate?

2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate has a molecular weight of 930.52 g/mol, XLogP of 7.11, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1-dimethyl-7-sulfidooxyperoxy-2H-benzo[e]indol-3-yl]ethanesulfonate is sourced from PubChem (CID 22982314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).