3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate

C36H35N3O12S4-2 — CID 59063311

IUPAC3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate
SMILESCCN1C(=CC=CC=CC2=[N+](CC)c3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3[N+]2(C)C)C(C)(C)c2c1ccc1cc(SOO[O-])cc(S(=O)(=O)[O-])c21
InChIInChI=1S/C36H37N3O12S4/c1-7-37-26-16-14-22-18-24(52-51-50-40)20-28(54(44,45)46)32(22)34(26)36(3,4)30(37)12-10-9-11-13-31-38(8-2)27-17-15-23-19-25(53(41,42)43)21-29(55(47,48)49)33(23)35(27)39(31,5)6/h9-21H,7-8H2,1-6H3,(H2-2,40,41,42,43,44,45,46,47,48,49)/p-2
InChIKeyXNDOCOORSYUJFI-UHFFFAOYSA-L
MW829.95 g/mol
LogP4.39
Rot. Bonds11

About 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate

3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate (PubChem CID 59063311) has the molecular formula C36H35N3O12S4-2 and a molecular weight of 829.95 g/mol. Its IUPAC name is 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate.

Molecular Properties

Compound Name3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate
PubChem CID59063311
Molecular FormulaC36H35N3O12S4-2
Molecular Weight829.95 g/mol
Exact Mass829.11
IUPAC Name3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate
SMILESCCN1C(=CC=CC=CC2=[N+](CC)c3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3[N+]2(C)C)C(C)(C)c2c1ccc1cc(SOO[O-])cc(S(=O)(=O)[O-])c21
InChIInChI=1S/C36H37N3O12S4/c1-7-37-26-16-14-22-18-24(52-51-50-40)20-28(54(44,45)46)32(22)34(26)36(3,4)30(37)12-10-9-11-13-31-38(8-2)27-17-15-23-19-25(53(41,42)43)21-29(55(47,48)49)33(23)35(27)39(31,5)6/h9-21H,7-8H2,1-6H3,(H2-2,40,41,42,43,44,45,46,47,48,49)/p-2
InChIKeyXNDOCOORSYUJFI-UHFFFAOYSA-L
XLogP4.39
TPSA219.37 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.95
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate?
The IUPAC name of 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate (CID 59063311) is 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate.
What is the SMILES notation for 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate?
The canonical SMILES for 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate is CCN1C(=CC=CC=CC2=[N+](CC)c3ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4c3[N+]2(C)C)C(C)(C)c2c1ccc1cc(SOO[O-])cc(S(=O)(=O)[O-])c21.
What is the InChIKey of 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate?
The InChIKey is XNDOCOORSYUJFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H37N3O12S4/c1-7-37-26-16-14-22-18-24(52-51-50-40)20-28(54(44,45)46)32(22)34(26)36(3,4)30(37)12-10-9-11-13-31-38(8-2)27-17-15-23-19-25(53(41,42)43)21-29(55(47,48)49)33(23)35(27)39(31,5)6/h9-21H,7-8H2,1-6H3,(H2-2,40,41,42,43,44,45,46,47,48,49)/p-2.
What are the key properties of 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate?
3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate has a molecular weight of 829.95 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonatobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]benzimidazole-1,3-diium-7,9-disulfonate is sourced from PubChem (CID 59063311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).