2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate

C14H12N2O — CID 11183685

IUPAC2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate
SMILESCc1nc2c3ccccc3cc[n+]2c(C)c1[O-]
InChIInChI=1S/C14H12N2O/c1-9-13(17)10(2)16-8-7-11-5-3-4-6-12(11)14(16)15-9/h3-8H,1-2H3
InChIKeyIIAHSBNBHXMKSO-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.66
Rot. Bonds

About 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate

2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate (PubChem CID 11183685) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate.

Molecular Properties

Compound Name2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate
PubChem CID11183685
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate
SMILESCc1nc2c3ccccc3cc[n+]2c(C)c1[O-]
InChIInChI=1S/C14H12N2O/c1-9-13(17)10(2)16-8-7-11-5-3-4-6-12(11)14(16)15-9/h3-8H,1-2H3
InChIKeyIIAHSBNBHXMKSO-UHFFFAOYSA-N
XLogP1.66
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate?
The IUPAC name of 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate (CID 11183685) is 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate.
What is the SMILES notation for 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate?
The canonical SMILES for 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate is Cc1nc2c3ccccc3cc[n+]2c(C)c1[O-].
What is the InChIKey of 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate?
The InChIKey is IIAHSBNBHXMKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-9-13(17)10(2)16-8-7-11-5-3-4-6-12(11)14(16)15-9/h3-8H,1-2H3.
What are the key properties of 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate?
2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate has a molecular weight of 224.26 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate is sourced from PubChem (CID 11183685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).