2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione

C19H25N2O2+ — CID 11930919

IUPAC2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24N2O2/c22-18-15-8-2-3-9-16(15)19(23)21(18)13-12-20-11-5-7-14-6-1-4-10-17(14)20/h2-3,8-9,14,17H,1,4-7,10-13H2/p+1/t14-,17-/m0/s1
InChIKeyVHMKRFITCWDRJK-YOEHRIQHSA-O
MW313.42 g/mol
LogP1.52
Rot. Bonds3

About 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione

2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 11930919) has the molecular formula C19H25N2O2+ and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione
PubChem CID11930919
Molecular FormulaC19H25N2O2+
Molecular Weight313.42 g/mol
Exact Mass313.19
IUPAC Name2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24N2O2/c22-18-15-8-2-3-9-16(15)19(23)21(18)13-12-20-11-5-7-14-6-1-4-10-17(14)20/h2-3,8-9,14,17H,1,4-7,10-13H2/p+1/t14-,17-/m0/s1
InChIKeyVHMKRFITCWDRJK-YOEHRIQHSA-O
XLogP1.52
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
CID 11930918
2-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8834917
2-[2-(1,3-dioxoinden-2-yl)ethyl]isoindole-1,3-dione
CID 59938130
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800277
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983
2-[4-(cyclopentylamino)butyl]isoindole-1,3-dione
CID 119156682
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135754002
N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
CID 23005465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione (CID 11930919) is 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC[NH+]1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is VHMKRFITCWDRJK-YOEHRIQHSA-O. The full InChI is InChI=1S/C19H24N2O2/c22-18-15-8-2-3-9-16(15)19(23)21(18)13-12-20-11-5-7-14-6-1-4-10-17(14)20/h2-3,8-9,14,17H,1,4-7,10-13H2/p+1/t14-,17-/m0/s1.
What are the key properties of 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 313.42 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11930919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).