3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide

C16H27IN2O2 — CID 646692

IUPAC3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide
SMILESCC1=CC(C)C2C(=O)N(CCC[N+](C)(C)C)C(=O)C2C1.[I-]
InChIInChI=1S/C16H27N2O2.HI/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;1H/q+1;/p-1
InChIKeyYZRSOVHANOJWRH-UHFFFAOYSA-M
MW406.31 g/mol
LogP-1.33
Rot. Bonds4

About 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide

3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide (PubChem CID 646692) has the molecular formula C16H27IN2O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide
PubChem CID646692
Molecular FormulaC16H27IN2O2
Molecular Weight406.31 g/mol
Exact Mass406.11
IUPAC Name3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide
SMILESCC1=CC(C)C2C(=O)N(CCC[N+](C)(C)C)C(=O)C2C1.[I-]
InChIInChI=1S/C16H27N2O2.HI/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;1H/q+1;/p-1
InChIKeyYZRSOVHANOJWRH-UHFFFAOYSA-M
XLogP-1.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide?
The IUPAC name of 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide (CID 646692) is 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide.
What is the SMILES notation for 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide?
The canonical SMILES for 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide is CC1=CC(C)C2C(=O)N(CCC[N+](C)(C)C)C(=O)C2C1.[I-].
What is the InChIKey of 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide?
The InChIKey is YZRSOVHANOJWRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27N2O2.HI/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;1H/q+1;/p-1.
What are the key properties of 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide?
3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide has a molecular weight of 406.31 g/mol, XLogP of -1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethylazanium iodide is sourced from PubChem (CID 646692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).