2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium

C13H20N+ — CID 59643904

IUPAC2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCC(C)[N+]1(C)CCc2ccccc2C1
InChIInChI=1S/C13H20N/c1-11(2)14(3)9-8-12-6-4-5-7-13(12)10-14/h4-7,11H,8-10H2,1-3H3/q+1
InChIKeyHCWJRCAVJKNMKR-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.60
Rot. Bonds1

About 2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium

2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium (PubChem CID 59643904) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium
PubChem CID59643904
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCC(C)[N+]1(C)CCc2ccccc2C1
InChIInChI=1S/C13H20N/c1-11(2)14(3)9-8-12-6-4-5-7-13(12)10-14/h4-7,11H,8-10H2,1-3H3/q+1
InChIKeyHCWJRCAVJKNMKR-UHFFFAOYSA-N
XLogP2.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.60
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-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium?
The IUPAC name of 2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium (CID 59643904) is 2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium?
The canonical SMILES for 2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium is CC(C)[N+]1(C)CCc2ccccc2C1.
What is the InChIKey of 2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium?
The InChIKey is HCWJRCAVJKNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N/c1-11(2)14(3)9-8-12-6-4-5-7-13(12)10-14/h4-7,11H,8-10H2,1-3H3/q+1.
What are the key properties of 2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium?
2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium has a molecular weight of 190.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium is sourced from PubChem (CID 59643904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).