[(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

C45H50N5O4S2+ — CID 123448130

IUPAC[(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
SMILESCCN1C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ccc(SOON)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C45H50N5O4S2/c1-7-48-39-25-23-35(55-54-53-46)29-37(39)44(3,4)41(48)27-21-31-19-20-32(43(31)50(33-15-11-9-12-16-33)34-17-13-10-14-18-34)22-28-42-45(5,6)38-30-36(56(47,51)52)24-26-40(38)49(42)8-2/h9-18,21-30H,7-8,19-20,46H2,1-6H3,(H2,47,51,52)/q+1
InChIKeyNNUTZFFQFBFVBE-UHFFFAOYSA-N
MW789.06 g/mol
LogP9.49
Rot. Bonds10

About [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium

[(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 123448130) has the molecular formula C45H50N5O4S2+ and a molecular weight of 789.06 g/mol. Its IUPAC name is [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID123448130
Molecular FormulaC45H50N5O4S2+
Molecular Weight789.06 g/mol
Exact Mass788.33
IUPAC Name[(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
SMILESCCN1C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ccc(SOON)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C45H50N5O4S2/c1-7-48-39-25-23-35(55-54-53-46)29-37(39)44(3,4)41(48)27-21-31-19-20-32(43(31)50(33-15-11-9-12-16-33)34-17-13-10-14-18-34)22-28-42-45(5,6)38-30-36(56(47,51)52)24-26-40(38)49(42)8-2/h9-18,21-30H,7-8,19-20,46H2,1-6H3,(H2,47,51,52)/q+1
InChIKeyNNUTZFFQFBFVBE-UHFFFAOYSA-N
XLogP9.49
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.06
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2E,5E)-5-[(2Z)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123148936
[(2E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123848681
[(5E)-2-[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]-diphenylazanium
CID 123616462
[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58996005
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
4-[(2E)-5-bromo-2-[(2E)-2-[(3E)-3-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 58332596
[2,5-bis[2-(3,3,5-trimethyl-1-prop-2-enylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 76688087
[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 154008345
[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58830864
[(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58332597
[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 76649467
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078

Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium (CID 123448130) is [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is CCN1C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ccc(SOON)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is NNUTZFFQFBFVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N5O4S2/c1-7-48-39-25-23-35(55-54-53-46)29-37(39)44(3,4)41(48)27-21-31-19-20-32(43(31)50(33-15-11-9-12-16-33)34-17-13-10-14-18-34)22-28-42-45(5,6)38-30-36(56(47,51)52)24-26-40(38)49(42)8-2/h9-18,21-30H,7-8,19-20,46H2,1-6H3,(H2,47,51,52)/q+1.
What are the key properties of [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium?
[(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 789.06 g/mol, XLogP of 9.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5E)-2-[(2E)-2-(5-aminoperoxysulfanyl-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[2-(1-ethyl-3,3-dimethyl-5-sulfamoylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 123448130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).