diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium

C16H23N4O3+ — CID 7158065

IUPACdiethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium
SMILESCC[NH+](CC)CCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12
InChIInChI=1S/C16H22N4O3/c1-4-19(5-2)11-10-17-14-12-8-6-7-9-13(12)18(3)16(21)15(14)20(22)23/h6-9,17H,4-5,10-11H2,1-3H3/p+1
InChIKeyHWEDCWUOCZMPEN-UHFFFAOYSA-O
MW319.38 g/mol
LogP0.78
Rot. Bonds7

About diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium

diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium (PubChem CID 7158065) has the molecular formula C16H23N4O3+ and a molecular weight of 319.38 g/mol. Its IUPAC name is diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium
PubChem CID7158065
Molecular FormulaC16H23N4O3+
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Namediethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium
SMILESCC[NH+](CC)CCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12
InChIInChI=1S/C16H22N4O3/c1-4-19(5-2)11-10-17-14-12-8-6-7-9-13(12)18(3)16(21)15(14)20(22)23/h6-9,17H,4-5,10-11H2,1-3H3/p+1
InChIKeyHWEDCWUOCZMPEN-UHFFFAOYSA-O
XLogP0.78
TPSA81.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium (CID 7158065) is diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium is CC[NH+](CC)CCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12.
What is the InChIKey of diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium?
The InChIKey is HWEDCWUOCZMPEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O3/c1-4-19(5-2)11-10-17-14-12-8-6-7-9-13(12)18(3)16(21)15(14)20(22)23/h6-9,17H,4-5,10-11H2,1-3H3/p+1.
What are the key properties of diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium?
diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium has a molecular weight of 319.38 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium is sourced from PubChem (CID 7158065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).