2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid

C23H23N2O6S+ — CID 129107037

IUPAC2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid
SMILESCCC[n+]1ccc(-c2ncc(-c3cc(S(=O)(=O)O)c(OC)cc3OC)o2)c2ccccc21
InChIInChI=1S/C23H22N2O6S/c1-4-10-25-11-9-16(15-7-5-6-8-18(15)25)23-24-14-21(31-23)17-12-22(32(26,27)28)20(30-3)13-19(17)29-2/h5-9,11-14H,4,10H2,1-3H3/p+1
InChIKeyMFQWKTPDGMPDKT-UHFFFAOYSA-O
MW455.51 g/mol
LogP4.12
Rot. Bonds7

About 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid

2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid (PubChem CID 129107037) has the molecular formula C23H23N2O6S+ and a molecular weight of 455.51 g/mol. Its IUPAC name is 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid
PubChem CID129107037
Molecular FormulaC23H23N2O6S+
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid
SMILESCCC[n+]1ccc(-c2ncc(-c3cc(S(=O)(=O)O)c(OC)cc3OC)o2)c2ccccc21
InChIInChI=1S/C23H22N2O6S/c1-4-10-25-11-9-16(15-7-5-6-8-18(15)25)23-24-14-21(31-23)17-12-22(32(26,27)28)20(30-3)13-19(17)29-2/h5-9,11-14H,4,10H2,1-3H3/p+1
InChIKeyMFQWKTPDGMPDKT-UHFFFAOYSA-O
XLogP4.12
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid?
The IUPAC name of 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid (CID 129107037) is 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid?
The canonical SMILES for 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid is CCC[n+]1ccc(-c2ncc(-c3cc(S(=O)(=O)O)c(OC)cc3OC)o2)c2ccccc21.
What is the InChIKey of 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid?
The InChIKey is MFQWKTPDGMPDKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N2O6S/c1-4-10-25-11-9-16(15-7-5-6-8-18(15)25)23-24-14-21(31-23)17-12-22(32(26,27)28)20(30-3)13-19(17)29-2/h5-9,11-14H,4,10H2,1-3H3/p+1.
What are the key properties of 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid?
2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid has a molecular weight of 455.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5-[2-(1-propylquinolin-1-ium-4-yl)-1,3-oxazol-5-yl]benzenesulfonic acid is sourced from PubChem (CID 129107037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).