ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium

C29H37N2O9+ — CID 78001449

IUPACethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium
SMILESCCN(CCOCCO)c1ccc(C2=C(O)C(=C3C=C/C(=[N+](/CC)CCOCCO)C=C3O)C(=O)C2=O)c(O)c1
InChIInChI=1S/C29H36N2O9/c1-3-30(9-13-39-15-11-32)19-5-7-21(23(34)17-19)25-27(36)26(29(38)28(25)37)22-8-6-20(18-24(22)35)31(4-2)10-14-40-16-12-33/h5-8,17-18,32-33H,3-4,9-16H2,1-2H3,(H2,34,35,36,37,38)/p+1
InChIKeyDHCWMYAZEXBAAJ-UHFFFAOYSA-O
MW557.62 g/mol
LogP1.44
Rot. Bonds14

About ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium

ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium (PubChem CID 78001449) has the molecular formula C29H37N2O9+ and a molecular weight of 557.62 g/mol. Its IUPAC name is ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium.

Molecular Properties

Compound Nameethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium
PubChem CID78001449
Molecular FormulaC29H37N2O9+
Molecular Weight557.62 g/mol
Exact Mass557.25
IUPAC Nameethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium
SMILESCCN(CCOCCO)c1ccc(C2=C(O)C(=C3C=C/C(=[N+](/CC)CCOCCO)C=C3O)C(=O)C2=O)c(O)c1
InChIInChI=1S/C29H36N2O9/c1-3-30(9-13-39-15-11-32)19-5-7-21(23(34)17-19)25-27(36)26(29(38)28(25)37)22-8-6-20(18-24(22)35)31(4-2)10-14-40-16-12-33/h5-8,17-18,32-33H,3-4,9-16H2,1-2H3,(H2,34,35,36,37,38)/p+1
InChIKeyDHCWMYAZEXBAAJ-UHFFFAOYSA-O
XLogP1.44
TPSA160.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium with MolForge

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Related Compounds

[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium
CID 101421200
[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium
CID 173464858
(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 6193928
(5E)-3-[4-[ethyl(2-methoxyethyl)amino]-2-hydroxyphenyl]-4-hydroxy-5-(2-hydroxy-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclopent-3-ene-1,2-dione
CID 118421960
2-carboxyethyl-[(4Z)-4-[3-[4-[2-carboxyethyl(3-sulfopropyl)amino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[3-(trioxidanylsulfanyl)propyl]azanium
CID 21353107
[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 123670654
carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 57092048
(5E)-3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 59909142
3-[4-[bis(2-hexyldecyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2-hexyldecyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 74009653
[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
CID 173464905
methyl 3-[4-[(3E)-3-[4-[bis(3-methoxy-3-oxopropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 71732715
3-[4-[bis(3,4-dihydroxybutyl)amino]-2-hydroxyphenyl]-5-[4-[bis(3,4-dihydroxybutyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis(2,3-dihydroxypropyl)amino]-2-hydroxyphenyl]-5-[4-[bis(2,3-dihydroxypropyl)amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[bis[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-5-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-oxocyclohexa-2,4-dien-1-ylidene]-4-hydroxycyclopent-3-ene-1,2-dione;bis(3-(1-hexyl-4-hydroxy-2,3-dihydroindol-5-yl)-5-(1-hexyl-4-oxo-2,3-dihydroindol-5-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione);4-hydroxy-3-[2-hydroxy-4-[N-(2-methylsulfanylethyl)anilino]phenyl]-5-[4-[N-(2-methylsulfanylethyl)anilino]-6-oxocyclohexa-2,4-dien-1-ylidene]cyclopent-3-ene-1,2-dione
CID 162192936

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium?
The IUPAC name of ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium (CID 78001449) is ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium.
What is the SMILES notation for ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium?
The canonical SMILES for ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium is CCN(CCOCCO)c1ccc(C2=C(O)C(=C3C=C/C(=[N+](/CC)CCOCCO)C=C3O)C(=O)C2=O)c(O)c1.
What is the InChIKey of ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium?
The InChIKey is DHCWMYAZEXBAAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N2O9/c1-3-30(9-13-39-15-11-32)19-5-7-21(23(34)17-19)25-27(36)26(29(38)28(25)37)22-8-6-20(18-24(22)35)31(4-2)10-14-40-16-12-33/h5-8,17-18,32-33H,3-4,9-16H2,1-2H3,(H2,34,35,36,37,38)/p+1.
What are the key properties of ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium?
ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium has a molecular weight of 557.62 g/mol, XLogP of 1.44, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[3-[4-[ethyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-[2-(2-hydroxyethoxy)ethyl]azanium is sourced from PubChem (CID 78001449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).