benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium

C82H86N6O4S2+2 — CID 59189315

IUPACbenzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
SMILESCN1/C(=C/C=C2\CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=[N+](Cc2ccc(C[N+](=C3/C(=C/C=C4/N(C)c5ccccc5C4(C)C)CC/C3=C\C=C3\N(C)c4ccccc4C3(C)C)S(=O)(=O)c3ccccc3)cc2)S(=O)(=O)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C82H86N6O4S2/c1-79(2)65-31-19-23-35-69(65)83(9)73(79)51-47-59-43-44-60(48-52-74-80(3,4)66-32-20-24-36-70(66)84(74)10)77(59)87(93(89,90)63-27-15-13-16-28-63)55-57-39-41-58(42-40-57)56-88(94(91,92)64-29-17-14-18-30-64)78-61(49-53-75-81(5,6)67-33-21-25-37-71(67)85(75)11)45-46-62(78)50-54-76-82(7,8)68-34-22-26-38-72(68)86(76)12/h13-42,47-54H,43-46,55-56H2,1-12H3/q+2
InChIKeyHMCWWGNCAHFFEV-UHFFFAOYSA-N
MW1283.76 g/mol
LogP16.91
Rot. Bonds12

About benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium

benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium (PubChem CID 59189315) has the molecular formula C82H86N6O4S2+2 and a molecular weight of 1283.76 g/mol. Its IUPAC name is benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium.

Molecular Properties

Compound Namebenzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
PubChem CID59189315
Molecular FormulaC82H86N6O4S2+2
Molecular Weight1283.76 g/mol
Exact Mass1282.61
IUPAC Namebenzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
SMILESCN1/C(=C/C=C2\CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=[N+](Cc2ccc(C[N+](=C3/C(=C/C=C4/N(C)c5ccccc5C4(C)C)CC/C3=C\C=C3\N(C)c4ccccc4C3(C)C)S(=O)(=O)c3ccccc3)cc2)S(=O)(=O)c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C82H86N6O4S2/c1-79(2)65-31-19-23-35-69(65)83(9)73(79)51-47-59-43-44-60(48-52-74-80(3,4)66-32-20-24-36-70(66)84(74)10)77(59)87(93(89,90)63-27-15-13-16-28-63)55-57-39-41-58(42-40-57)56-88(94(91,92)64-29-17-14-18-30-64)78-61(49-53-75-81(5,6)67-33-21-25-37-71(67)85(75)11)45-46-62(78)50-54-76-82(7,8)68-34-22-26-38-72(68)86(76)12/h13-42,47-54H,43-46,55-56H2,1-12H3/q+2
InChIKeyHMCWWGNCAHFFEV-UHFFFAOYSA-N
XLogP16.91
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.76
LogP ≤ 516.91
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547
(Z)-benzyl-(4-chlorophenyl)sulfonyl-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 59189204
(E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[[4-[[(E)-[(2E,5E)-2-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-(trifluoromethylsulfonyl)azaniumyl]methyl]phenyl]methyl]-(trifluoromethylsulfonyl)azanium
CID 59189246
benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium
CID 123987291
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(2E,5Z)-2-(dimethylaminomethylidene)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669416
(2Z)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3,4-dihydronaphthalen-1-one
CID 96883024
dimethyl-[(2E,6E)-2-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium tetrafluoroborate
CID 154726459
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole
CID 163463356
diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 152774344
benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium
CID 159502318
2-(dimethylamino)ethyl-methyl-[(2E,6E)-2-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]azanium
CID 123492892

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
The IUPAC name of benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium (CID 59189315) is benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium.
What is the SMILES notation for benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
The canonical SMILES for benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium is CN1/C(=C/C=C2\CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=[N+](Cc2ccc(C[N+](=C3/C(=C/C=C4/N(C)c5ccccc5C4(C)C)CC/C3=C\C=C3\N(C)c4ccccc4C3(C)C)S(=O)(=O)c3ccccc3)cc2)S(=O)(=O)c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
The InChIKey is HMCWWGNCAHFFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H86N6O4S2/c1-79(2)65-31-19-23-35-69(65)83(9)73(79)51-47-59-43-44-60(48-52-74-80(3,4)66-32-20-24-36-70(66)84(74)10)77(59)87(93(89,90)63-27-15-13-16-28-63)55-57-39-41-58(42-40-57)56-88(94(91,92)64-29-17-14-18-30-64)78-61(49-53-75-81(5,6)67-33-21-25-37-71(67)85(75)11)45-46-62(78)50-54-76-82(7,8)68-34-22-26-38-72(68)86(76)12/h13-42,47-54H,43-46,55-56H2,1-12H3/q+2.
What are the key properties of benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium has a molecular weight of 1283.76 g/mol, XLogP of 16.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-[[4-[[benzenesulfonyl-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azaniumyl]methyl]phenyl]methyl]-[(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium is sourced from PubChem (CID 59189315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).