1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium

C13H15NO — CID 70877692

IUPAC1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium
SMILESCc1c2ccccc2c(C(C)C)c[n+]1[O-]
InChIInChI=1S/C13H15NO/c1-9(2)13-8-14(15)10(3)11-6-4-5-7-12(11)13/h4-9H,1-3H3
InChIKeyISHOEKZGJAZNEU-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.91
Rot. Bonds1

About 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium

1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium (PubChem CID 70877692) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium
PubChem CID70877692
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium
SMILESCc1c2ccccc2c(C(C)C)c[n+]1[O-]
InChIInChI=1S/C13H15NO/c1-9(2)13-8-14(15)10(3)11-6-4-5-7-12(11)13/h4-9H,1-3H3
InChIKeyISHOEKZGJAZNEU-UHFFFAOYSA-N
XLogP2.91
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium (CID 70877692) is 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium is Cc1c2ccccc2c(C(C)C)c[n+]1[O-].
What is the InChIKey of 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium?
The InChIKey is ISHOEKZGJAZNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(2)13-8-14(15)10(3)11-6-4-5-7-12(11)13/h4-9H,1-3H3.
What are the key properties of 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium?
1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium has a molecular weight of 201.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 70877692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).