1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol

C17H22N4O2 — CID 56666449

IUPAC1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol
SMILESCCNCc1nc2c3ccccc3[n+]([O-])cc2n1CC(C)(C)O
InChIInChI=1S/C17H22N4O2/c1-4-18-9-15-19-16-12-7-5-6-8-13(12)21(23)10-14(16)20(15)11-17(2,3)22/h5-8,10,18,22H,4,9,11H2,1-3H3
InChIKeyLZOWEIYHXAGMJD-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.70
Rot. Bonds5

About 1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol

1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol (PubChem CID 56666449) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol
PubChem CID56666449
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol
SMILESCCNCc1nc2c3ccccc3[n+]([O-])cc2n1CC(C)(C)O
InChIInChI=1S/C17H22N4O2/c1-4-18-9-15-19-16-12-7-5-6-8-13(12)21(23)10-14(16)20(15)11-17(2,3)22/h5-8,10,18,22H,4,9,11H2,1-3H3
InChIKeyLZOWEIYHXAGMJD-UHFFFAOYSA-N
XLogP1.70
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
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-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol (CID 56666449) is 1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol is CCNCc1nc2c3ccccc3[n+]([O-])cc2n1CC(C)(C)O.
What is the InChIKey of 1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol?
The InChIKey is LZOWEIYHXAGMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-18-9-15-19-16-12-7-5-6-8-13(12)21(23)10-14(16)20(15)11-17(2,3)22/h5-8,10,18,22H,4,9,11H2,1-3H3.
What are the key properties of 1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol?
1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol has a molecular weight of 314.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylaminomethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-3-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 56666449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).