3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium

C20H33N2O2+ — CID 949290

IUPAC3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium
SMILESCC1(C)CCCC2=C1C[C@H]1C(=O)N(CCC[N+](C)(C)C)C(=O)[C@@H]1C2
InChIInChI=1S/C20H33N2O2/c1-20(2)9-6-8-14-12-15-16(13-17(14)20)19(24)21(18(15)23)10-7-11-22(3,4)5/h15-16H,6-13H2,1-5H3/q+1/t15-,16-/m1/s1
InChIKeyJARWJTFCBSGCBH-HZPDHXFCSA-N
MW333.50 g/mol
LogP2.98
Rot. Bonds4

About 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium

3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium (PubChem CID 949290) has the molecular formula C20H33N2O2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium
PubChem CID949290
Molecular FormulaC20H33N2O2+
Molecular Weight333.50 g/mol
Exact Mass333.25
IUPAC Name3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium
SMILESCC1(C)CCCC2=C1C[C@H]1C(=O)N(CCC[N+](C)(C)C)C(=O)[C@@H]1C2
InChIInChI=1S/C20H33N2O2/c1-20(2)9-6-8-14-12-15-16(13-17(14)20)19(24)21(18(15)23)10-7-11-22(3,4)5/h15-16H,6-13H2,1-5H3/q+1/t15-,16-/m1/s1
InChIKeyJARWJTFCBSGCBH-HZPDHXFCSA-N
XLogP2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4a,8a-Naphthalenedicarboximide, N-(3-(dimethylamino)propyl)-1,4,5,8-tetrahydro-
CID 27963
3-(1,3-Diketo-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethyl-ammonium;iodide
CID 646693
Cyclohexyl-(3,4,8,9-tetramethyl-12-azatricyclo[4.4.3.01,6]trideca-3,8-dien-12-yl)methanone
CID 145955566
2-Ethyl-5,6-dimethyl-4,7,3a,7a-tetrahydroisoindole-1,3-dione
CID 2954371
5,6-Dimethyl-2-propyl-4,7,3a,7a-tetrahydroisoindole-1,3-dione
CID 2971643
3-(5,5-dimethyl-1,3-dioxo-1,3,3a,4,5,6,7,8,9,9a-decahydro-2H-benzo[f]isoindol-2-yl)-N,N,N-trimethylpropan-1-aminium
CID 3790028
(3aS,7aR)-2-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 978107
(3aS,7aR)-5,6-dimethyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2225697
2-Butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10752250
2-(2-Ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 71486035
2-Methyl-4,5,6,7-tetrapropyl-2,3,3a,4,7,7a-hexa-hydro-1h-isoindole-1,3-dione
CID 129741868
4,5,6,7-Tetraethyl-2-methyl-2,3,3a,4,7,7a-hexa-hydro-1h-isoindole-1,3-dione
CID 129741973

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium?
The IUPAC name of 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium (CID 949290) is 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium is CC1(C)CCCC2=C1C[C@H]1C(=O)N(CCC[N+](C)(C)C)C(=O)[C@@H]1C2.
What is the InChIKey of 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium?
The InChIKey is JARWJTFCBSGCBH-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H33N2O2/c1-20(2)9-6-8-14-12-15-16(13-17(14)20)19(24)21(18(15)23)10-7-11-22(3,4)5/h15-16H,6-13H2,1-5H3/q+1/t15-,16-/m1/s1.
What are the key properties of 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium?
3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium has a molecular weight of 333.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,9aR)-5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl]propyl-trimethylazanium is sourced from PubChem (CID 949290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).