5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide

C15H22BrClN2O3 — CID 3238102

IUPAC5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide
SMILESC[N+]1(CCN2C(=O)C3CC=C(Cl)CC3C2=O)CCOCC1.[Br-]
InChIInChI=1S/C15H22ClN2O3.BrH/c1-18(6-8-21-9-7-18)5-4-17-14(19)12-3-2-11(16)10-13(12)15(17)20;/h2,12-13H,3-10H2,1H3;1H/q+1;/p-1
InChIKeyDJIRPARIHDAMMK-UHFFFAOYSA-M
MW393.71 g/mol
LogP-2.02
Rot. Bonds3

About 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide

5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide (PubChem CID 3238102) has the molecular formula C15H22BrClN2O3 and a molecular weight of 393.71 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide.

Molecular Properties

Compound Name5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide
PubChem CID3238102
Molecular FormulaC15H22BrClN2O3
Molecular Weight393.71 g/mol
Exact Mass392.05
IUPAC Name5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide
SMILESC[N+]1(CCN2C(=O)C3CC=C(Cl)CC3C2=O)CCOCC1.[Br-]
InChIInChI=1S/C15H22ClN2O3.BrH/c1-18(6-8-21-9-7-18)5-4-17-14(19)12-3-2-11(16)10-13(12)15(17)20;/h2,12-13H,3-10H2,1H3;1H/q+1;/p-1
InChIKeyDJIRPARIHDAMMK-UHFFFAOYSA-M
XLogP-2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.71
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide?
The IUPAC name of 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide (CID 3238102) is 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide.
What is the SMILES notation for 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide?
The canonical SMILES for 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide is C[N+]1(CCN2C(=O)C3CC=C(Cl)CC3C2=O)CCOCC1.[Br-].
What is the InChIKey of 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide?
The InChIKey is DJIRPARIHDAMMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22ClN2O3.BrH/c1-18(6-8-21-9-7-18)5-4-17-14(19)12-3-2-11(16)10-13(12)15(17)20;/h2,12-13H,3-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide?
5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide has a molecular weight of 393.71 g/mol, XLogP of -2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione bromide is sourced from PubChem (CID 3238102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).