3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium

C16H27N2O2+ — CID 646693

IUPAC3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium
SMILESCC1=CC(C)C2C(=O)N(CCC[N+](C)(C)C)C(=O)C2C1
InChIInChI=1S/C16H27N2O2/c1-11-9-12(2)14-13(10-11)15(19)17(16(14)20)7-6-8-18(3,4)5/h9,12-14H,6-8,10H2,1-5H3/q+1
InChIKeyGOEBHGSAJXXUNJ-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.67
Rot. Bonds4

About 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium

3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium (PubChem CID 646693) has the molecular formula C16H27N2O2+ and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium
PubChem CID646693
Molecular FormulaC16H27N2O2+
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium
SMILESCC1=CC(C)C2C(=O)N(CCC[N+](C)(C)C)C(=O)C2C1
InChIInChI=1S/C16H27N2O2/c1-11-9-12(2)14-13(10-11)15(19)17(16(14)20)7-6-8-18(3,4)5/h9,12-14H,6-8,10H2,1-5H3/q+1
InChIKeyGOEBHGSAJXXUNJ-UHFFFAOYSA-N
XLogP1.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.67
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-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium?
The IUPAC name of 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium (CID 646693) is 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium.
What is the SMILES notation for 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium?
The canonical SMILES for 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium is CC1=CC(C)C2C(=O)N(CCC[N+](C)(C)C)C(=O)C2C1.
What is the InChIKey of 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium?
The InChIKey is GOEBHGSAJXXUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N2O2/c1-11-9-12(2)14-13(10-11)15(19)17(16(14)20)7-6-8-18(3,4)5/h9,12-14H,6-8,10H2,1-5H3/q+1.
What are the key properties of 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium?
3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium has a molecular weight of 279.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium is sourced from PubChem (CID 646693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).