(2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide

C20H27BrN2O2 — CID 11112297

IUPAC(2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide
SMILESCC1C=CC(C[N+](C)(C)C)C2C(=O)N(Cc3ccccc3)C(=O)C12.[Br-]
InChIInChI=1S/C20H27N2O2.BrH/c1-14-10-11-16(13-22(2,3)4)18-17(14)19(23)21(20(18)24)12-15-8-6-5-7-9-15;/h5-11,14,16-18H,12-13H2,1-4H3;1H/q+1;/p-1
InChIKeyNSLSIGLMJOQRQG-UHFFFAOYSA-M
MW407.35 g/mol
LogP-0.68
Rot. Bonds4

About (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide

(2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide (PubChem CID 11112297) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide.

Molecular Properties

Compound Name(2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide
PubChem CID11112297
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Name(2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide
SMILESCC1C=CC(C[N+](C)(C)C)C2C(=O)N(Cc3ccccc3)C(=O)C12.[Br-]
InChIInChI=1S/C20H27N2O2.BrH/c1-14-10-11-16(13-22(2,3)4)18-17(14)19(23)21(20(18)24)12-15-8-6-5-7-9-15;/h5-11,14,16-18H,12-13H2,1-4H3;1H/q+1;/p-1
InChIKeyNSLSIGLMJOQRQG-UHFFFAOYSA-M
XLogP-0.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 5-0.68
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'}

Analyze (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893052
(3aS,4R,5S,7aS)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477375
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
(3aR,4S,7S,7aR)-2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11890761
(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457395
(1R,2S,6S,7R,8S,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129447940
(5S)-3-benzyl-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 7129188
2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane
CID 145010765

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide?
The IUPAC name of (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide (CID 11112297) is (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide.
What is the SMILES notation for (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide?
The canonical SMILES for (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide is CC1C=CC(C[N+](C)(C)C)C2C(=O)N(Cc3ccccc3)C(=O)C12.[Br-].
What is the InChIKey of (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide?
The InChIKey is NSLSIGLMJOQRQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N2O2.BrH/c1-14-10-11-16(13-22(2,3)4)18-17(14)19(23)21(20(18)24)12-15-8-6-5-7-9-15;/h5-11,14,16-18H,12-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide?
(2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide has a molecular weight of 407.35 g/mol, XLogP of -0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-7-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl-trimethylazanium bromide is sourced from PubChem (CID 11112297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).