2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium

C13H20N+ — CID 4619757

IUPAC2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium
SMILESCC(C)C[N+]1(C)Cc2ccccc2C1
InChIInChI=1S/C13H20N/c1-11(2)8-14(3)9-12-6-4-5-7-13(12)10-14/h4-7,11H,8-10H2,1-3H3/q+1
InChIKeyZFMNAKYGWJSEHH-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.80
Rot. Bonds2

About 2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium

2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium (PubChem CID 4619757) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium
PubChem CID4619757
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium
SMILESCC(C)C[N+]1(C)Cc2ccccc2C1
InChIInChI=1S/C13H20N/c1-11(2)8-14(3)9-12-6-4-5-7-13(12)10-14/h4-7,11H,8-10H2,1-3H3/q+1
InChIKeyZFMNAKYGWJSEHH-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.80
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-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium?
The IUPAC name of 2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium (CID 4619757) is 2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for 2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium?
The canonical SMILES for 2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium is CC(C)C[N+]1(C)Cc2ccccc2C1.
What is the InChIKey of 2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium?
The InChIKey is ZFMNAKYGWJSEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N/c1-11(2)8-14(3)9-12-6-4-5-7-13(12)10-14/h4-7,11H,8-10H2,1-3H3/q+1.
What are the key properties of 2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium?
2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium has a molecular weight of 190.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylpropyl)-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 4619757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).