(1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone

C19H17NO5 — CID 45139826

IUPAC(1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc3c(ccc[n+]3[O-])c2)cc(OC)c1OC
InChIInChI=1S/C19H17NO5/c1-23-16-10-14(11-17(24-2)19(16)25-3)18(21)13-6-7-15-12(9-13)5-4-8-20(15)22/h4-11H,1-3H3
InChIKeyQZZWKLBFQDJCAB-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.73
Rot. Bonds5

About (1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone

(1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 45139826) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID45139826
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc3c(ccc[n+]3[O-])c2)cc(OC)c1OC
InChIInChI=1S/C19H17NO5/c1-23-16-10-14(11-17(24-2)19(16)25-3)18(21)13-6-7-15-12(9-13)5-4-8-20(15)22/h4-11H,1-3H3
InChIKeyQZZWKLBFQDJCAB-UHFFFAOYSA-N
XLogP2.73
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 45139826) is (1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc3c(ccc[n+]3[O-])c2)cc(OC)c1OC.
What is the InChIKey of (1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QZZWKLBFQDJCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-23-16-10-14(11-17(24-2)19(16)25-3)18(21)13-6-7-15-12(9-13)5-4-8-20(15)22/h4-11H,1-3H3.
What are the key properties of (1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone?
(1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 339.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxidoquinolin-1-ium-6-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 45139826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).