8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate

C21H17ClN2O2 — CID 140598687

IUPAC8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate
SMILESCCC[n+]1c([O-])c(-c2ccccc2)c(=O)n2c3ccc(Cl)cc3ccc21
InChIInChI=1S/C21H17ClN2O2/c1-2-12-23-18-11-8-15-13-16(22)9-10-17(15)24(18)21(26)19(20(23)25)14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3
InChIKeyOGDQWDFTJOWGOR-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.54
Rot. Bonds3

About 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate

8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate (PubChem CID 140598687) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate.

Molecular Properties

Compound Name8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate
PubChem CID140598687
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate
SMILESCCC[n+]1c([O-])c(-c2ccccc2)c(=O)n2c3ccc(Cl)cc3ccc21
InChIInChI=1S/C21H17ClN2O2/c1-2-12-23-18-11-8-15-13-16(22)9-10-17(15)24(18)21(26)19(20(23)25)14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3
InChIKeyOGDQWDFTJOWGOR-UHFFFAOYSA-N
XLogP3.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate?
The IUPAC name of 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate (CID 140598687) is 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate.
What is the SMILES notation for 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate?
The canonical SMILES for 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate is CCC[n+]1c([O-])c(-c2ccccc2)c(=O)n2c3ccc(Cl)cc3ccc21.
What is the InChIKey of 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate?
The InChIKey is OGDQWDFTJOWGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-2-12-23-18-11-8-15-13-16(22)9-10-17(15)24(18)21(26)19(20(23)25)14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3.
What are the key properties of 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate?
8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate has a molecular weight of 364.83 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-oxo-2-phenyl-4-propylpyrimido[1,2-a]quinolin-4-ium-3-olate is sourced from PubChem (CID 140598687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).