[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium

C22H25N2O4+ — CID 123670654

IUPAC[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1C=CC(=C2C(=O)C(c3ccc(N(C)C)cc3O)C2=O)C(O)=C1
InChIInChI=1S/C22H24N2O4/c1-5-24(6-2)14-8-10-16(18(26)12-14)20-21(27)19(22(20)28)15-9-7-13(23(3)4)11-17(15)25/h7-12,19,25H,5-6H2,1-4H3/p+1/b20-16-
InChIKeyNNIVILQBXOMQMS-SILNSSARSA-O
MW381.45 g/mol
LogP2.50
Rot. Bonds4

About [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium

[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 123670654) has the molecular formula C22H25N2O4+ and a molecular weight of 381.45 g/mol. Its IUPAC name is [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID123670654
Molecular FormulaC22H25N2O4+
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Name[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1C=CC(=C2C(=O)C(c3ccc(N(C)C)cc3O)C2=O)C(O)=C1
InChIInChI=1S/C22H24N2O4/c1-5-24(6-2)14-8-10-16(18(26)12-14)20-21(27)19(22(20)28)15-9-7-13(23(3)4)11-17(15)25/h7-12,19,25H,5-6H2,1-4H3/p+1/b20-16-
InChIKeyNNIVILQBXOMQMS-SILNSSARSA-O
XLogP2.50
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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
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
2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-5-(diethylamino)phenol
CID 59211315
[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
[4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 90803608
[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
2,4-bis[4-(dimethylamino)-2-hydroxyphenyl]-5-oxocyclopentane-1,3-diolate
CID 140603980
benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium
CID 123493946
[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium
CID 91099641
[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-N-naphthalen-1-ylanilino]phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-naphthalen-1-yl-phenylazanium
CID 158930758
4-(dimethylamino)-2-hydroxybenzamide
CID 59564012
2,4-bis[4-(diethylamino)-2-hydroxyphenyl]-2-methylcyclobutane-1,3-diol
CID 163863619

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 123670654) is [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium is CC[N+](CC)=C1C=CC(=C2C(=O)C(c3ccc(N(C)C)cc3O)C2=O)C(O)=C1.
What is the InChIKey of [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is NNIVILQBXOMQMS-SILNSSARSA-O. The full InChI is InChI=1S/C22H24N2O4/c1-5-24(6-2)14-8-10-16(18(26)12-14)20-21(27)19(22(20)28)15-9-7-13(23(3)4)11-17(15)25/h7-12,19,25H,5-6H2,1-4H3/p+1/b20-16-.
What are the key properties of [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 381.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 123670654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).