diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium

C12H18N5O2S+ — CID 7207907

IUPACdiethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium
SMILESCC[NH+](CC)CCNc1ccc2nsnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O2S/c1-3-16(4-2)8-7-13-10-6-5-9-11(15-20-14-9)12(10)17(18)19/h5-6,13H,3-4,7-8H2,1-2H3/p+1
InChIKeyHSGHJVTYQZAALK-UHFFFAOYSA-O
MW296.38 g/mol
LogP0.94
Rot. Bonds7

About diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium

diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium (PubChem CID 7207907) has the molecular formula C12H18N5O2S+ and a molecular weight of 296.38 g/mol. Its IUPAC name is diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium
PubChem CID7207907
Molecular FormulaC12H18N5O2S+
Molecular Weight296.38 g/mol
Exact Mass296.12
IUPAC Namediethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium
SMILESCC[NH+](CC)CCNc1ccc2nsnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O2S/c1-3-16(4-2)8-7-13-10-6-5-9-11(15-20-14-9)12(10)17(18)19/h5-6,13H,3-4,7-8H2,1-2H3/p+1
InChIKeyHSGHJVTYQZAALK-UHFFFAOYSA-O
XLogP0.94
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]hexanoate
CID 7102134
N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine
CID 15574322
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2-N,6-N-dibutyl-1,5-dinitronaphthalene-2,6-diamine
CID 25215086
diethyl-[2-[(6-nitroquinolin-1-ium-4-yl)amino]ethyl]azanium
CID 7154633
2-(4-chloro-2,6-dinitroanilino)ethyl-diethylazanium
CID 7201275
diethyl-[2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]ethyl]azanium
CID 7158065
N-(5-methylhexyl)-4-nitro-1,3-benzothiazol-5-amine
CID 115326079
N',N'-diethyl-N-(5-nitroquinolin-6-yl)ethane-1,2-diamine
CID 43809964
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium (CID 7207907) is diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium is CC[NH+](CC)CCNc1ccc2nsnc2c1[N+](=O)[O-].
What is the InChIKey of diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium?
The InChIKey is HSGHJVTYQZAALK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N5O2S/c1-3-16(4-2)8-7-13-10-6-5-9-11(15-20-14-9)12(10)17(18)19/h5-6,13H,3-4,7-8H2,1-2H3/p+1.
What are the key properties of diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium?
diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium has a molecular weight of 296.38 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(4-nitro-2,1,3-benzothiadiazol-5-yl)amino]ethyl]azanium is sourced from PubChem (CID 7207907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).