[4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium

C24H31N2O6+ — CID 90803608

IUPAC[4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCN(CC)c1cc(O)c(C2C(=O)C(=C3C(O)=CC(=[N+](CC)CC)C=C3O)C2O)c(O)c1
InChIInChI=1S/C24H30N2O6/c1-5-25(6-2)13-9-15(27)19(16(28)10-13)21-23(31)22(24(21)32)20-17(29)11-14(12-18(20)30)26(7-3)8-4/h9-12,21,23,31H,5-8H2,1-4H3,(H3,27,28,29,30)/p+1
InChIKeyKSFXWPKZECMTGR-UHFFFAOYSA-O
MW443.52 g/mol
LogP2.66
Rot. Bonds6

About [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium

[4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 90803608) has the molecular formula C24H31N2O6+ and a molecular weight of 443.52 g/mol. Its IUPAC name is [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID90803608
Molecular FormulaC24H31N2O6+
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name[4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCN(CC)c1cc(O)c(C2C(=O)C(=C3C(O)=CC(=[N+](CC)CC)C=C3O)C2O)c(O)c1
InChIInChI=1S/C24H30N2O6/c1-5-25(6-2)13-9-15(27)19(16(28)10-13)21-23(31)22(24(21)32)20-17(29)11-14(12-18(20)30)26(7-3)8-4/h9-12,21,23,31H,5-8H2,1-4H3,(H3,27,28,29,30)/p+1
InChIKeyKSFXWPKZECMTGR-UHFFFAOYSA-O
XLogP2.66
TPSA124.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 57092048
[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 123670654
dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium
CID 146301706
4-(diethylamino)-2,6-dimethylphenol
CID 15751872
ethyl-[4-[3-[4-[ethyl(3-oxopentyl)amino]-2-hydroxy-6-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxy-5-methylcyclohexa-2,5-dien-1-ylidene]-[3-(octylamino)-3-oxopropyl]azanium
CID 173464870
5-(diethylamino)-2-(hydroxymethyl)phenol
CID 55255374
2,4-bis[4-(diethylamino)-2-hydroxyphenyl]-2-methylcyclobutane-1,3-diol
CID 163863619
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
bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)
CID 88715193
2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate
CID 101177654
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
[9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium
CID 58596207

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 90803608) is [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium is CCN(CC)c1cc(O)c(C2C(=O)C(=C3C(O)=CC(=[N+](CC)CC)C=C3O)C2O)c(O)c1.
What is the InChIKey of [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is KSFXWPKZECMTGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N2O6/c1-5-25(6-2)13-9-15(27)19(16(28)10-13)21-23(31)22(24(21)32)20-17(29)11-14(12-18(20)30)26(7-3)8-4/h9-12,21,23,31H,5-8H2,1-4H3,(H3,27,28,29,30)/p+1.
What are the key properties of [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 443.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 90803608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).