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

C20H33N2O2+ — CID 3790028

IUPAC3-(5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl)propyl-trimethylazanium
SMILESCC1(C)CCCC2=C1CC1C(=O)N(CCC[N+](C)(C)C)C(=O)C1C2
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
InChIKeyJARWJTFCBSGCBH-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.98
Rot. Bonds4

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

3-(5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl)propyl-trimethylazanium (PubChem CID 3790028) has the molecular formula C20H33N2O2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-(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-(5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl)propyl-trimethylazanium
PubChem CID3790028
Molecular FormulaC20H33N2O2+
Molecular Weight333.50 g/mol
Exact Mass333.25
IUPAC Name3-(5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl)propyl-trimethylazanium
SMILESCC1(C)CCCC2=C1CC1C(=O)N(CCC[N+](C)(C)C)C(=O)C1C2
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
InChIKeyJARWJTFCBSGCBH-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(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-(5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl)propyl-trimethylazanium (CID 3790028) is 3-(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-(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-(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=C1CC1C(=O)N(CCC[N+](C)(C)C)C(=O)C1C2.
What is the InChIKey of 3-(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-UHFFFAOYSA-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.
What are the key properties of 3-(5,5-dimethyl-1,3-dioxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f]isoindol-2-yl)propyl-trimethylazanium?
3-(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-(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 3790028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).