2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium

C13H23N2O2+ — CID 92541593

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C13H23N2O2/c1-15(2,3)9-8-14-12(16)10-6-4-5-7-11(10)13(14)17/h10-11H,4-9H2,1-3H3/q+1/t10-,11-/m0/s1
InChIKeyASNGCLKEZFFCDA-QWRGUYRKSA-N
MW239.34 g/mol
LogP0.87
Rot. Bonds3

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium (PubChem CID 92541593) has the molecular formula C13H23N2O2+ and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium
PubChem CID92541593
Molecular FormulaC13H23N2O2+
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C13H23N2O2/c1-15(2,3)9-8-14-12(16)10-6-4-5-7-11(10)13(14)17/h10-11H,4-9H2,1-3H3/q+1/t10-,11-/m0/s1
InChIKeyASNGCLKEZFFCDA-QWRGUYRKSA-N
XLogP0.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium (CID 92541593) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium is C[N+](C)(C)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium?
The InChIKey is ASNGCLKEZFFCDA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23N2O2/c1-15(2,3)9-8-14-12(16)10-6-4-5-7-11(10)13(14)17/h10-11H,4-9H2,1-3H3/q+1/t10-,11-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium has a molecular weight of 239.34 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium is sourced from PubChem (CID 92541593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).