1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one

C26H29N3O4 — CID 68972475

IUPAC1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one
SMILESCCc1nc2c[n+]([O-])c3cc(OCC(=O)C(C)(C)C)ccc3c2n1CCOc1ccccc1
InChIInChI=1S/C26H29N3O4/c1-5-24-27-21-16-29(31)22-15-19(33-17-23(30)26(2,3)4)11-12-20(22)25(21)28(24)13-14-32-18-9-7-6-8-10-18/h6-12,15-16H,5,13-14,17H2,1-4H3
InChIKeyDNKCSUZNVOVXJV-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.46
Rot. Bonds8

About 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one

1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one (PubChem CID 68972475) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one
PubChem CID68972475
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one
SMILESCCc1nc2c[n+]([O-])c3cc(OCC(=O)C(C)(C)C)ccc3c2n1CCOc1ccccc1
InChIInChI=1S/C26H29N3O4/c1-5-24-27-21-16-29(31)22-15-19(33-17-23(30)26(2,3)4)11-12-20(22)25(21)28(24)13-14-32-18-9-7-6-8-10-18/h6-12,15-16H,5,13-14,17H2,1-4H3
InChIKeyDNKCSUZNVOVXJV-UHFFFAOYSA-N
XLogP4.46
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate
CID 66897237
4,5-dichloro-2-ethyl-1-(2-phenoxyethyl)imidazole
CID 17272657
N-[3-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986279
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]-2-methylpropanoate
CID 10114840
N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide
CID 67051010
ethyl 4-(5-oxido-2-propylimidazo[4,5-c]quinolin-5-ium-1-yl)butanoate
CID 68931154
2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium
CID 67393090
[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid
CID 67431478
1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium
CID 67204469
1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658
(E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine
CID 87867669
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]propanoate
CID 142176089

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one (CID 68972475) is 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one is CCc1nc2c[n+]([O-])c3cc(OCC(=O)C(C)(C)C)ccc3c2n1CCOc1ccccc1.
What is the InChIKey of 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one?
The InChIKey is DNKCSUZNVOVXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-5-24-27-21-16-29(31)22-15-19(33-17-23(30)26(2,3)4)11-12-20(22)25(21)28(24)13-14-32-18-9-7-6-8-10-18/h6-12,15-16H,5,13-14,17H2,1-4H3.
What are the key properties of 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one?
1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one has a molecular weight of 447.54 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one is sourced from PubChem (CID 68972475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).