dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium

C13H17N4O2+ — CID 7830183

IUPACdimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
SMILESC[NH+](C)CCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H16N4O2/c1-16(2)8-7-15-12-3-4-13(17(18)19)11-9-14-6-5-10(11)12/h3-6,9,15H,7-8H2,1-2H3/p+1
InChIKeyCCHQSAGYSQRAKT-UHFFFAOYSA-O
MW261.31 g/mol
LogP0.70
Rot. Bonds5

About dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium

dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium (PubChem CID 7830183) has the molecular formula C13H17N4O2+ and a molecular weight of 261.31 g/mol. Its IUPAC name is dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
PubChem CID7830183
Molecular FormulaC13H17N4O2+
Molecular Weight261.31 g/mol
Exact Mass261.13
IUPAC Namedimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
SMILESC[NH+](C)CCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H16N4O2/c1-16(2)8-7-15-12-3-4-13(17(18)19)11-9-14-6-5-10(11)12/h3-6,9,15H,7-8H2,1-2H3/p+1
InChIKeyCCHQSAGYSQRAKT-UHFFFAOYSA-O
XLogP0.70
TPSA72.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
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-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium (CID 7830183) is dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium is C[NH+](C)CCNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium?
The InChIKey is CCHQSAGYSQRAKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4O2/c1-16(2)8-7-15-12-3-4-13(17(18)19)11-9-14-6-5-10(11)12/h3-6,9,15H,7-8H2,1-2H3/p+1.
What are the key properties of dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium?
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium has a molecular weight of 261.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium is sourced from PubChem (CID 7830183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).