2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium

C13H20N5O3+ — CID 91016213

IUPAC2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium
SMILESCCOc1ccc2c(c1)n([O-])c([N+](C)(C)CCN)n[n+]2=O
InChIInChI=1S/C13H20N5O3/c1-4-21-10-5-6-11-12(9-10)16(19)13(15-17(11)20)18(2,3)8-7-14/h5-6,9H,4,7-8,14H2,1-3H3/q+1
InChIKeyWHOKHIIOFKODJM-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.22
Rot. Bonds5

About 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium

2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium (PubChem CID 91016213) has the molecular formula C13H20N5O3+ and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium.

Molecular Properties

Compound Name2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium
PubChem CID91016213
Molecular FormulaC13H20N5O3+
Molecular Weight294.34 g/mol
Exact Mass294.16
IUPAC Name2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium
SMILESCCOc1ccc2c(c1)n([O-])c([N+](C)(C)CCN)n[n+]2=O
InChIInChI=1S/C13H20N5O3/c1-4-21-10-5-6-11-12(9-10)16(19)13(15-17(11)20)18(2,3)8-7-14/h5-6,9H,4,7-8,14H2,1-3H3/q+1
InChIKeyWHOKHIIOFKODJM-UHFFFAOYSA-N
XLogP0.22
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
CID 10398949
6-ethoxy-1-ethylbenzimidazole
CID 54758751
7-ethoxy-3-methyl-4-oxido-2-phenylsulfanylquinoxalin-1-ium 1-oxide
CID 11056545
3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride
CID 142755310
2-chloro-7-ethoxy-5-oxidophenazin-5-ium
CID 102009314
3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium
CID 10086624
2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide
CID 2276300
6-ethoxy-3-methyl-1,2-benzoxazole
CID 119094129
6-ethoxyisoquinolin-1-amine
CID 82062973
2-(6-ethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)ethanamine
CID 82167442
4-(6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)butanoic acid
CID 119026976
2-(6-ethoxynaphthalen-2-yl)ethanamine
CID 170888283

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium?
The IUPAC name of 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium (CID 91016213) is 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium.
What is the SMILES notation for 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium?
The canonical SMILES for 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium is CCOc1ccc2c(c1)n([O-])c([N+](C)(C)CCN)n[n+]2=O.
What is the InChIKey of 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium?
The InChIKey is WHOKHIIOFKODJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N5O3/c1-4-21-10-5-6-11-12(9-10)16(19)13(15-17(11)20)18(2,3)8-7-14/h5-6,9H,4,7-8,14H2,1-3H3/q+1.
What are the key properties of 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium?
2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium has a molecular weight of 294.34 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium is sourced from PubChem (CID 91016213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).