(3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H19N2O2+ — CID 6982377

IUPAC(3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C[C@H](C)[C@@H]2C(=O)N(c3ccc[n+](C)c3)C(=O)[C@H]2C1
InChIInChI=1S/C16H19N2O2/c1-10-7-11(2)14-13(8-10)15(19)18(16(14)20)12-5-4-6-17(3)9-12/h4-7,9,11,13-14H,8H2,1-3H3/q+1/t11-,13-,14-/m0/s1
InChIKeyUYHYCNHHAGZKQZ-UBHSHLNASA-N
MW271.34 g/mol
LogP1.60
Rot. Bonds1

About (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6982377) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6982377
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name(3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C[C@H](C)[C@@H]2C(=O)N(c3ccc[n+](C)c3)C(=O)[C@H]2C1
InChIInChI=1S/C16H19N2O2/c1-10-7-11(2)14-13(8-10)15(19)18(16(14)20)12-5-4-6-17(3)9-12/h4-7,9,11,13-14H,8H2,1-3H3/q+1/t11-,13-,14-/m0/s1
InChIKeyUYHYCNHHAGZKQZ-UBHSHLNASA-N
XLogP1.60
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.60
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_1', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6952607
(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
3-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl-trimethylazanium
CID 927436
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 102063324
(3aS,4S,7aR)-5-(2,2-diphenylethenyl)-6-methyl-2,4-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 25270689
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1291777

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6982377) is (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C[C@H](C)[C@@H]2C(=O)N(c3ccc[n+](C)c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UYHYCNHHAGZKQZ-UBHSHLNASA-N. The full InChI is InChI=1S/C16H19N2O2/c1-10-7-11(2)14-13(8-10)15(19)18(16(14)20)12-5-4-6-17(3)9-12/h4-7,9,11,13-14H,8H2,1-3H3/q+1/t11-,13-,14-/m0/s1.
What are the key properties of (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 271.34 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4,6-dimethyl-2-(1-methylpyridin-1-ium-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6982377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).