[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium

C23H29N2O4+ — CID 7304541

IUPAC[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium
SMILESCC(C)/[NH+]=C(\CCCN1C(=O)c2ccccc2C1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H28N2O4/c1-14(2)24-17(20-18(26)12-23(3,4)13-19(20)27)10-7-11-25-21(28)15-8-5-6-9-16(15)22(25)29/h5-6,8-9,14,26H,7,10-13H2,1-4H3/p+1/b24-17+
InChIKeyMSKOEGMEZHYLCU-JJIBRWJFSA-O
MW397.50 g/mol
LogP2.19
Rot. Bonds6

About [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium

[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium (PubChem CID 7304541) has the molecular formula C23H29N2O4+ and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium
PubChem CID7304541
Molecular FormulaC23H29N2O4+
Molecular Weight397.50 g/mol
Exact Mass397.21
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium
SMILESCC(C)/[NH+]=C(\CCCN1C(=O)c2ccccc2C1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C23H28N2O4/c1-14(2)24-17(20-18(26)12-23(3,4)13-19(20)27)10-7-11-25-21(28)15-8-5-6-9-16(15)22(25)29/h5-6,8-9,14,26H,7,10-13H2,1-4H3/p+1/b24-17+
InChIKeyMSKOEGMEZHYLCU-JJIBRWJFSA-O
XLogP2.19
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione
CID 135448669
2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione
CID 135448664
2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione
CID 7305583
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate
CID 7305589
2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
CID 135517656
2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione
CID 1076054
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium (CID 7304541) is [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium is CC(C)/[NH+]=C(\CCCN1C(=O)c2ccccc2C1=O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium?
The InChIKey is MSKOEGMEZHYLCU-JJIBRWJFSA-O. The full InChI is InChI=1S/C23H28N2O4/c1-14(2)24-17(20-18(26)12-23(3,4)13-19(20)27)10-7-11-25-21(28)15-8-5-6-9-16(15)22(25)29/h5-6,8-9,14,26H,7,10-13H2,1-4H3/p+1/b24-17+.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium?
[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium has a molecular weight of 397.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium is sourced from PubChem (CID 7304541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).