(2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate

C40H38N2O12S4-2 — CID 59045330

About (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate

(2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate (PubChem CID 59045330) has the molecular formula C40H38N2O12S4-2 and a molecular weight of 867.01 g/mol. Its IUPAC name is (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate.

Molecular Properties

• Compound Name: (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate
• PubChem CID: 59045330
• Molecular Formula: C40H38N2O12S4-2
• Molecular Weight: 867.01 g/mol
• Exact Mass: 866.13
• IUPAC Name: (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate
• SMILES: CC(/C=C/C=C1\C(C)(C)c2c(ccc3cc(S(=O)(=O)[O-])ccc23)[N+]12CC2S(=O)(=O)[O-])=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])ccc3c2C1(C)C
• InChI: InChI=1S/C40H40N2O12S4/c1-25(8-6-10-34-39(2,3)37-30-16-14-28(55-54-53-43)22-26(30)12-18-32(37)41(34)20-21-56(44,45)46)9-7-11-35-40(4,5)38-31-17-15-29(57(47,48)49)23-27(31)13-19-33(38)42(35)24-36(42)58(50,51)52/h6-19,22-23,36H,20-21,24H2,1-5H3,(H2-2,43,44,45,46,47,48,49,50,51,52)/p-2/b9-7+,10-6+,25-8+,35-11+
• InChIKey: NALNJKWDENRJKT-SMFDUSJRSA-L
• XLogP: 5.18
• TPSA: 216.13 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.01
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate?

The IUPAC name of (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate (CID 59045330) is (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate.

What is the SMILES notation for (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate?

The canonical SMILES for (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate is CC(/C=C/C=C1\C(C)(C)c2c(ccc3cc(S(=O)(=O)[O-])ccc23)[N+]12CC2S(=O)(=O)[O-])=C\C=C\C1=[N+](CCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])ccc3c2C1(C)C.

What is the InChIKey of (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate?

The InChIKey is NALNJKWDENRJKT-SMFDUSJRSA-L. The full InChI is InChI=1S/C40H40N2O12S4/c1-25(8-6-10-34-39(2,3)37-30-16-14-28(55-54-53-43)22-26(30)12-18-32(37)41(34)20-21-56(44,45)46)9-7-11-35-40(4,5)38-31-17-15-29(57(47,48)49)23-27(31)13-19-33(38)42(35)24-36(42)58(50,51)52/h6-19,22-23,36H,20-21,24H2,1-5H3,(H2-2,43,44,45,46,47,48,49,50,51,52)/p-2/b9-7+,10-6+,25-8+,35-11+.

What are the key properties of (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate?

(2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate has a molecular weight of 867.01 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2'E)-2'-[(2E,4E,6E)-7-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-1',1'-dimethylspiro[aziridin-1-ium-1,3'-benzo[e]indol-3-ium]-2,7'-disulfonate is sourced from PubChem (CID 59045330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).