N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine

C22H20N6O4 — CID 3119298

IUPACN,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
SMILESO=[N+]([O-])c1ccc(NCCCCNc2ccc([N+](=O)[O-])c3cccnc23)c2ncccc12
InChIInChI=1S/C22H20N6O4/c29-27(30)19-9-7-17(21-15(19)5-3-13-25-21)23-11-1-2-12-24-18-8-10-20(28(31)32)16-6-4-14-26-22(16)18/h3-10,13-14,23-24H,1-2,11-12H2
InChIKeyFLKRMVNEPHRNFJ-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.90
Rot. Bonds9

About N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine

N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine (PubChem CID 3119298) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
PubChem CID3119298
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC NameN,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
SMILESO=[N+]([O-])c1ccc(NCCCCNc2ccc([N+](=O)[O-])c3cccnc23)c2ncccc12
InChIInChI=1S/C22H20N6O4/c29-27(30)19-9-7-17(21-15(19)5-3-13-25-21)23-11-1-2-12-24-18-8-10-20(28(31)32)16-6-4-14-26-22(16)18/h3-10,13-14,23-24H,1-2,11-12H2
InChIKeyFLKRMVNEPHRNFJ-UHFFFAOYSA-N
XLogP4.90
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(5-nitroquinolin-8-yl)amino]propyl]methanesulfonamide
CID 36729613
N-(2-methylsulfanylethyl)-5-nitroquinolin-8-amine
CID 60726466
N'-(8-nitroquinolin-5-yl)butane-1,4-diamine
CID 60895239
N-(2-cyclobutylethyl)-5-nitroquinolin-8-amine
CID 115689907
N-(3-cyclohexyloxypropyl)-5-nitroquinolin-8-amine
CID 31539522
3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
CID 43386308
N-[2-(2-methylphenoxy)ethyl]-5-nitroquinolin-8-amine
CID 3119297
5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
CID 64529666
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine (CID 3119298) is N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine is O=[N+]([O-])c1ccc(NCCCCNc2ccc([N+](=O)[O-])c3cccnc23)c2ncccc12.
What is the InChIKey of N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is FLKRMVNEPHRNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c29-27(30)19-9-7-17(21-15(19)5-3-13-25-21)23-11-1-2-12-24-18-8-10-20(28(31)32)16-6-4-14-26-22(16)18/h3-10,13-14,23-24H,1-2,11-12H2.
What are the key properties of N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine?
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 432.44 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 3119298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).