2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline

C16H21N4O2+ — CID 4114263

IUPAC2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline
SMILESCC[NH+]1CCN(c2cc(C)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C16H20N4O2/c1-3-18-6-8-19(9-7-18)16-10-12(2)14-11-13(20(21)22)4-5-15(14)17-16/h4-5,10-11H,3,6-9H2,1-2H3/p+1
InChIKeySQQHYHLKHLYOQR-UHFFFAOYSA-O
MW301.37 g/mol
LogP1.18
Rot. Bonds3

About 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline

2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline (PubChem CID 4114263) has the molecular formula C16H21N4O2+ and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline.

Molecular Properties

Compound Name2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline
PubChem CID4114263
Molecular FormulaC16H21N4O2+
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline
SMILESCC[NH+]1CCN(c2cc(C)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C16H20N4O2/c1-3-18-6-8-19(9-7-18)16-10-12(2)14-11-13(20(21)22)4-5-15(14)17-16/h4-5,10-11H,3,6-9H2,1-2H3/p+1
InChIKeySQQHYHLKHLYOQR-UHFFFAOYSA-O
XLogP1.18
TPSA63.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-2-(4-nitrophenyl)acetamide
CID 46504475
2-(chloromethyl)-4-methyl-6-nitroquinoline
CID 139719779
2-(3-ethyl-4-oxoimidazolidin-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133499814
[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7292522
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108742590
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352
2-(azetidin-1-yl)-6-nitroquinoline
CID 121008923
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-(4-butylpiperazin-1-yl)-6-nitroquinoline
CID 73265420

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline?
The IUPAC name of 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline (CID 4114263) is 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline.
What is the SMILES notation for 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline?
The canonical SMILES for 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline is CC[NH+]1CCN(c2cc(C)c3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline?
The InChIKey is SQQHYHLKHLYOQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N4O2/c1-3-18-6-8-19(9-7-18)16-10-12(2)14-11-13(20(21)22)4-5-15(14)17-16/h4-5,10-11H,3,6-9H2,1-2H3/p+1.
What are the key properties of 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline?
2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline has a molecular weight of 301.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-4-ium-1-yl)-4-methyl-6-nitroquinoline is sourced from PubChem (CID 4114263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).