carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium

C24H29N2O6+ — CID 57092048

IUPACcarboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium
SMILESCCN(CC)c1ccc(C2C(=O)C(=C3C=C/C(=[N+](/CC)CC(=O)O)C=C3O)C2O)c(O)c1
InChIInChI=1S/C24H28N2O6/c1-4-25(5-2)14-7-9-16(18(27)11-14)21-23(31)22(24(21)32)17-10-8-15(12-19(17)28)26(6-3)13-20(29)30/h7-12,21,23,31H,4-6,13H2,1-3H3,(H2,27,29,30)/p+1
InChIKeyVSBCNKVWMLZDKQ-UHFFFAOYSA-O
MW441.50 g/mol
LogP2.13
Rot. Bonds7

About carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium

carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium (PubChem CID 57092048) has the molecular formula C24H29N2O6+ and a molecular weight of 441.50 g/mol. Its IUPAC name is carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium
PubChem CID57092048
Molecular FormulaC24H29N2O6+
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Namecarboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium
SMILESCCN(CC)c1ccc(C2C(=O)C(=C3C=C/C(=[N+](/CC)CC(=O)O)C=C3O)C2O)c(O)c1
InChIInChI=1S/C24H28N2O6/c1-4-25(5-2)14-7-9-16(18(27)11-14)21-23(31)22(24(21)32)17-10-8-15(12-19(17)28)26(6-3)13-20(29)30/h7-12,21,23,31H,4-6,13H2,1-3H3,(H2,27,29,30)/p+1
InChIKeyVSBCNKVWMLZDKQ-UHFFFAOYSA-O
XLogP2.13
TPSA121.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

[4-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 90803608
[4-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 123670654
[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
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
(4R)-4-[4-(diethylamino)-2-hydroxyphenyl]-1,3-oxazolidin-2-one
CID 171184224
2-[4-[3-[4-[bis(carboxymethyl)amino]-2-hydroxyphenyl]-2,4-dihydroxycyclobutyl]-N-(carboxymethyl)-3-hydroxyanilino]acetic acid
CID 67478466
[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium
CID 91099641
2,4-bis[4-(diethylamino)-2-hydroxyphenyl]-2-methylcyclobutane-1,3-diol
CID 163863619
[3-(dibutylamino)-6-[3-[4-(dibutylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxoniumylidenecyclobutylidene]cyclohexa-2,4-dien-1-ylidene]oxidanium
CID 57321881
2,5-bis[4-(diethylamino)-2-hydroxybenzoyl]terephthalic acid
CID 67893360
[7-(diethylamino)-5-oxido-5-oxo-10-phenylacridophosphin-3-ylidene]-diethylazanium
CID 147988149
bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)
CID 88715193

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium?
The IUPAC name of carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium (CID 57092048) is carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium.
What is the SMILES notation for carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium?
The canonical SMILES for carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium is CCN(CC)c1ccc(C2C(=O)C(=C3C=C/C(=[N+](/CC)CC(=O)O)C=C3O)C2O)c(O)c1.
What is the InChIKey of carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium?
The InChIKey is VSBCNKVWMLZDKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2O6/c1-4-25(5-2)14-7-9-16(18(27)11-14)21-23(31)22(24(21)32)17-10-8-15(12-19(17)28)26(6-3)13-20(29)30/h7-12,21,23,31H,4-6,13H2,1-3H3,(H2,27,29,30)/p+1.
What are the key properties of carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium?
carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium has a molecular weight of 441.50 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[4-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobutylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-ethylazanium is sourced from PubChem (CID 57092048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).