2,2,5-trimethyl-1,3-dihydroisoindol-2-ium

C11H16N+ — CID 34243596

IUPAC2,2,5-trimethyl-1,3-dihydroisoindol-2-ium
SMILESCc1ccc2c(c1)C[N+](C)(C)C2
InChIInChI=1S/C11H16N/c1-9-4-5-10-7-12(2,3)8-11(10)6-9/h4-6H,7-8H2,1-3H3/q+1
InChIKeyLMORVARRZPAQPB-UHFFFAOYSA-N
MW162.26 g/mol
LogP2.09
Rot. Bonds

About 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium

2,2,5-trimethyl-1,3-dihydroisoindol-2-ium (PubChem CID 34243596) has the molecular formula C11H16N+ and a molecular weight of 162.26 g/mol. Its IUPAC name is 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name2,2,5-trimethyl-1,3-dihydroisoindol-2-ium
PubChem CID34243596
Molecular FormulaC11H16N+
Molecular Weight162.26 g/mol
Exact Mass162.13
IUPAC Name2,2,5-trimethyl-1,3-dihydroisoindol-2-ium
SMILESCc1ccc2c(c1)C[N+](C)(C)C2
InChIInChI=1S/C11H16N/c1-9-4-5-10-7-12(2,3)8-11(10)6-9/h4-6H,7-8H2,1-3H3/q+1
InChIKeyLMORVARRZPAQPB-UHFFFAOYSA-N
XLogP2.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium?
The IUPAC name of 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium (CID 34243596) is 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium?
The canonical SMILES for 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium is Cc1ccc2c(c1)C[N+](C)(C)C2.
What is the InChIKey of 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium?
The InChIKey is LMORVARRZPAQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N/c1-9-4-5-10-7-12(2,3)8-11(10)6-9/h4-6H,7-8H2,1-3H3/q+1.
What are the key properties of 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium?
2,2,5-trimethyl-1,3-dihydroisoindol-2-ium has a molecular weight of 162.26 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 34243596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).