[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

C40H55N2O10+ — CID 89016802

IUPAC[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
SMILESCCOC(=O)CCCN(CCCC(=O)OCC)c1ccc(C2=C(O)C(C3C=CC(=[N+](CCCC(=O)OCC)CCCC(=O)OCC)C=C3)C2=O)cc1
InChIInChI=1S/C40H54N2O10/c1-5-49-33(43)13-9-25-41(26-10-14-34(44)50-6-2)31-21-17-29(18-22-31)37-39(47)38(40(37)48)30-19-23-32(24-20-30)42(27-11-15-35(45)51-7-3)28-12-16-36(46)52-8-4/h17-24,29,37H,5-16,25-28H2,1-4H3/p+1
InChIKeyCPQAUUQFKKAHAO-UHFFFAOYSA-O
MW723.88 g/mol
LogP5.53
Rot. Bonds23

About [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

[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 (PubChem CID 89016802) has the molecular formula C40H55N2O10+ and a molecular weight of 723.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89016802
Molecular FormulaC40H55N2O10+
Molecular Weight723.88 g/mol
Exact Mass723.39
IUPAC Name[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
SMILESCCOC(=O)CCCN(CCCC(=O)OCC)c1ccc(C2=C(O)C(C3C=CC(=[N+](CCCC(=O)OCC)CCCC(=O)OCC)C=C3)C2=O)cc1
InChIInChI=1S/C40H54N2O10/c1-5-49-33(43)13-9-25-41(26-10-14-34(44)50-6-2)31-21-17-29(18-22-31)37-39(47)38(40(37)48)30-19-23-32(24-20-30)42(27-11-15-35(45)51-7-3)28-12-16-36(46)52-8-4/h17-24,29,37H,5-16,25-28H2,1-4H3/p+1
InChIKeyCPQAUUQFKKAHAO-UHFFFAOYSA-O
XLogP5.53
TPSA148.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.88
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
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
3-acetamidopropyl-[4-[(1R)-3-[4-[3-acetamidopropyl(methyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-methylazanium
CID 142298232
[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
[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
ethyl 3-(N-(3-ethoxy-3-oxopropyl)-4-ethylanilino)propanoate
CID 102182276
[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
3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one
CID 100916190
2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
CID 102193736
ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate
CID 102330962
[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium
CID 91099641
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOC(=O)CCCN(CCCC(=O)OCC)c1ccc(C2=C(O)C(C3C=CC(=[N+](CCCC(=O)OCC)CCCC(=O)OCC)C=C3)C2=O)cc1.
What is the InChIKey of [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?
The InChIKey is CPQAUUQFKKAHAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H54N2O10/c1-5-49-33(43)13-9-25-41(26-10-14-34(44)50-6-2)31-21-17-29(18-22-31)37-39(47)38(40(37)48)30-19-23-32(24-20-30)42(27-11-15-35(45)51-7-3)28-12-16-36(46)52-8-4/h17-24,29,37H,5-16,25-28H2,1-4H3/p+1.
What are the key properties of [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?
[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 has a molecular weight of 723.88 g/mol, XLogP of 5.53, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89016802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).