3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium

C15H25N2O2+ — CID 11881886

IUPAC3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N(CCC[NH+](C)C)C(=O)[C@@H]2C1
InChIInChI=1S/C15H24N2O2/c1-10-8-11(2)13-12(9-10)14(18)17(15(13)19)7-5-6-16(3)4/h8,11-13H,5-7,9H2,1-4H3/p+1/t11-,12-,13-/m1/s1
InChIKeyOLVIZFKZLFJCGX-JHJVBQTASA-O
MW265.38 g/mol
LogP0.11
Rot. Bonds4

About 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium

3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium (PubChem CID 11881886) has the molecular formula C15H25N2O2+ and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium
PubChem CID11881886
Molecular FormulaC15H25N2O2+
Molecular Weight265.38 g/mol
Exact Mass265.19
IUPAC Name3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N(CCC[NH+](C)C)C(=O)[C@@H]2C1
InChIInChI=1S/C15H24N2O2/c1-10-8-11(2)13-12(9-10)14(18)17(15(13)19)7-5-6-16(3)4/h8,11-13H,5-7,9H2,1-4H3/p+1/t11-,12-,13-/m1/s1
InChIKeyOLVIZFKZLFJCGX-JHJVBQTASA-O
XLogP0.11
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium (CID 11881886) is 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium is CC1=C[C@@H](C)[C@H]2C(=O)N(CCC[NH+](C)C)C(=O)[C@@H]2C1.
What is the InChIKey of 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium?
The InChIKey is OLVIZFKZLFJCGX-JHJVBQTASA-O. The full InChI is InChI=1S/C15H24N2O2/c1-10-8-11(2)13-12(9-10)14(18)17(15(13)19)7-5-6-16(3)4/h8,11-13H,5-7,9H2,1-4H3/p+1/t11-,12-,13-/m1/s1.
What are the key properties of 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium?
3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium has a molecular weight of 265.38 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium is sourced from PubChem (CID 11881886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).