3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate

C34H44N2O12S2-2 — CID 59538803

IUPAC3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate
SMILESCCOC(=O)CCCN(CCCSOO[O-])c1ccc(C2=C([O-])C(C3C=CC(=[N+](CCCC(=O)OCC)CCCS(=O)(=O)[O-])C=C3)C2=O)cc1
InChIInChI=1S/C34H46N2O12S2/c1-3-45-29(37)9-5-19-35(21-7-23-49-48-47-41)27-15-11-25(12-16-27)31-33(39)32(34(31)40)26-13-17-28(18-14-26)36(22-8-24-50(42,43)44)20-6-10-30(38)46-4-2/h11-18,26,32H,3-10,19-24H2,1-2H3,(H2-,39,41,42,43,44)/p-2/b36-28-
InChIKeyDHBDFKDHBXTDQC-DKJXEYTPSA-L
MW736.86 g/mol
LogP1.84
Rot. Bonds23

About 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate

3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate (PubChem CID 59538803) has the molecular formula C34H44N2O12S2-2 and a molecular weight of 736.86 g/mol. Its IUPAC name is 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate
PubChem CID59538803
Molecular FormulaC34H44N2O12S2-2
Molecular Weight736.86 g/mol
Exact Mass736.23
IUPAC Name3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate
SMILESCCOC(=O)CCCN(CCCSOO[O-])c1ccc(C2=C([O-])C(C3C=CC(=[N+](CCCC(=O)OCC)CCCS(=O)(=O)[O-])C=C3)C2=O)cc1
InChIInChI=1S/C34H46N2O12S2/c1-3-45-29(37)9-5-19-35(21-7-23-49-48-47-41)27-15-11-25(12-16-27)31-33(39)32(34(31)40)26-13-17-28(18-14-26)36(22-8-24-50(42,43)44)20-6-10-30(38)46-4-2/h11-18,26,32H,3-10,19-24H2,1-2H3,(H2-,39,41,42,43,44)/p-2/b36-28-
InChIKeyDHBDFKDHBXTDQC-DKJXEYTPSA-L
XLogP1.84
TPSA197.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.86
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate with MolForge

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Related Compounds

[4-[3-[4-[bis(4-ethoxy-4-oxobutyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-bis(4-ethoxy-4-oxobutyl)azanium
CID 89016802
3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)
CID 157053237
[4-(aminomethyl)phenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;31,34-dithia-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone;ethyl-di(propan-2-yl)azanium;methane;tris(sulfur trioxide);thiophene-2,5-dicarbonyl chloride
CID 158041116
butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium
CID 158041117
[4-(aminomethyl)-2,3,5,6-tetrachlorophenyl]methanamine;3-[N-butyl-4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-oxido-4-oxocyclobuten-1-yl]anilino]propane-1-sulfonate;4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-2-[4-(dipropylamino)phenyl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;furan-2,5-dicarbonyl chloride;(32R,33S)-13,14,27,28,29,30,32,33-octachloro-31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(28),5,7,12,14,19,21,26,29-nonaene-4,9,18,23-tetrone;tris(sulfur trioxide)
CID 159120514
[4-(aminomethyl)phenyl]methanamine;2-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-4-[4-[butyl-(4-ethoxy-4-oxobutyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;2-[4-[3-carboxypropyl(propyl)amino]phenyl]-4-[4-[3-carboxypropyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate;ethane;ethyl-di(propan-2-yl)azanium;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;pyridine-2,6-dicarbonyl chloride;bis(sulfur trioxide)
CID 158628974
sodium 5-ethoxy-5-oxopentane-1-sulfonate
CID 23703548
3-[N-(3-carboxypropyl)-4-(3-diphenylazaniumylidene-2-oxido-4-oxocyclobuten-1-yl)anilino]propane-1-sulfonate
CID 140963407
2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate
CID 142298211
3-[4-[3-[4-(dibutylamino)phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 144780185
2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 164729539
ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate (CID 59538803) is 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate is CCOC(=O)CCCN(CCCSOO[O-])c1ccc(C2=C([O-])C(C3C=CC(=[N+](CCCC(=O)OCC)CCCS(=O)(=O)[O-])C=C3)C2=O)cc1.
What is the InChIKey of 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate?
The InChIKey is DHBDFKDHBXTDQC-DKJXEYTPSA-L. The full InChI is InChI=1S/C34H46N2O12S2/c1-3-45-29(37)9-5-19-35(21-7-23-49-48-47-41)27-15-11-25(12-16-27)31-33(39)32(34(31)40)26-13-17-28(18-14-26)36(22-8-24-50(42,43)44)20-6-10-30(38)46-4-2/h11-18,26,32H,3-10,19-24H2,1-2H3,(H2-,39,41,42,43,44)/p-2/b36-28-.
What are the key properties of 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate?
3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate has a molecular weight of 736.86 g/mol, XLogP of 1.84, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 59538803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).