1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one

C19H18NO+ — CID 6611000

IUPAC1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one
SMILESCC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1
InChIInChI=1S/C19H18NO/c1-15(21)14-20-12-11-17-9-5-6-10-18(17)19(20)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3/q+1
InChIKeyGIRSNPDJFOUYKR-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.31
Rot. Bonds4

About 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one

1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one (PubChem CID 6611000) has the molecular formula C19H18NO+ and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one
PubChem CID6611000
Molecular FormulaC19H18NO+
Molecular Weight276.36 g/mol
Exact Mass276.14
IUPAC Name1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one
SMILESCC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1
InChIInChI=1S/C19H18NO/c1-15(21)14-20-12-11-17-9-5-6-10-18(17)19(20)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3/q+1
InChIKeyGIRSNPDJFOUYKR-UHFFFAOYSA-N
XLogP3.31
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one?
The IUPAC name of 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one (CID 6611000) is 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one.
What is the SMILES notation for 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one?
The canonical SMILES for 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one is CC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one?
The InChIKey is GIRSNPDJFOUYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO/c1-15(21)14-20-12-11-17-9-5-6-10-18(17)19(20)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3/q+1.
What are the key properties of 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one?
1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one has a molecular weight of 276.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylisoquinolin-2-ium-2-yl)propan-2-one is sourced from PubChem (CID 6611000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).