diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride

C14H19Cl2N3O2 — CID 44664975

IUPACdiethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride
SMILESCC[NH+](CC)Cc1cc(N=O)c2cccnc2c1O.Cl.[Cl-]
InChIInChI=1S/C14H17N3O2.2ClH/c1-3-17(4-2)9-10-8-12(16-19)11-6-5-7-15-13(11)14(10)18;;/h5-8,18H,3-4,9H2,1-2H3;2*1H
InChIKeyCBHMKNIGXPAMOZ-UHFFFAOYSA-N
MW332.23 g/mol
LogP-0.81
Rot. Bonds5

About diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride

diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride (PubChem CID 44664975) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride.

Molecular Properties

Compound Namediethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride
PubChem CID44664975
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC Namediethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride
SMILESCC[NH+](CC)Cc1cc(N=O)c2cccnc2c1O.Cl.[Cl-]
InChIInChI=1S/C14H17N3O2.2ClH/c1-3-17(4-2)9-10-8-12(16-19)11-6-5-7-15-13(11)14(10)18;;/h5-8,18H,3-4,9H2,1-2H3;2*1H
InChIKeyCBHMKNIGXPAMOZ-UHFFFAOYSA-N
XLogP-0.81
TPSA66.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride?
The IUPAC name of diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride (CID 44664975) is diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride.
What is the SMILES notation for diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride?
The canonical SMILES for diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride is CC[NH+](CC)Cc1cc(N=O)c2cccnc2c1O.Cl.[Cl-].
What is the InChIKey of diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride?
The InChIKey is CBHMKNIGXPAMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.2ClH/c1-3-17(4-2)9-10-8-12(16-19)11-6-5-7-15-13(11)14(10)18;;/h5-8,18H,3-4,9H2,1-2H3;2*1H.
What are the key properties of diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride?
diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride has a molecular weight of 332.23 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(8-hydroxy-5-nitrosoquinolin-7-yl)methyl]azanium;chloride;hydrochloride is sourced from PubChem (CID 44664975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).