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

C16H27N2O2+ — CID 927436

IUPAC3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N(CCC[N+](C)(C)C)C(=O)[C@H]2C1
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/t12-,13+,14-/m1/s1
InChIKeyGOEBHGSAJXXUNJ-HZSPNIEDSA-N
MW279.40 g/mol
LogP1.67
Rot. Bonds4

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

3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium (PubChem CID 927436) has the molecular formula C16H27N2O2+ and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium
PubChem CID927436
Molecular FormulaC16H27N2O2+
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N(CCC[N+](C)(C)C)C(=O)[C@H]2C1
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/t12-,13+,14-/m1/s1
InChIKeyGOEBHGSAJXXUNJ-HZSPNIEDSA-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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Related Compounds

3-[(3aR,4R,7aR)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-dimethylazanium
CID 11881886
(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6952607
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium
CID 92541593
(3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6982377
(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid
CID 932993
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride
CID 69285326
(3aR,4R,7aS)-4,6-dimethyl-2-pyridin-3-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 927731
(4aR,5S,8aS)-5,7-dimethyl-3-phenyl-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
CID 11880345
4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
CID 7388425
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium?
The IUPAC name of 3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium (CID 927436) is 3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium is CC1=C[C@@H](C)[C@H]2C(=O)N(CCC[N+](C)(C)C)C(=O)[C@H]2C1.
What is the InChIKey of 3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium?
The InChIKey is GOEBHGSAJXXUNJ-HZSPNIEDSA-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/t12-,13+,14-/m1/s1.
What are the key properties of 3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium?
3-[(3aR,4R,7aS)-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-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium is sourced from PubChem (CID 927436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).