(2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate

C16H22N4O4 — CID 58945546

IUPAC(2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate
SMILESCCc1nc2ccc(OCC/N=C/OOC(C)(C)C)cc2[n+]([O-])n1
InChIInChI=1S/C16H22N4O4/c1-5-15-18-13-7-6-12(10-14(13)20(21)19-15)22-9-8-17-11-23-24-16(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3/b17-11+
InChIKeyRIRQQPGCVAINTI-GZTJUZNOSA-N
MW334.38 g/mol
LogP1.98
Rot. Bonds7

About (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate

(2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate (PubChem CID 58945546) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate
PubChem CID58945546
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate
SMILESCCc1nc2ccc(OCC/N=C/OOC(C)(C)C)cc2[n+]([O-])n1
InChIInChI=1S/C16H22N4O4/c1-5-15-18-13-7-6-12(10-14(13)20(21)19-15)22-9-8-17-11-23-24-16(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3/b17-11+
InChIKeyRIRQQPGCVAINTI-GZTJUZNOSA-N
XLogP1.98
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate?
The IUPAC name of (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate (CID 58945546) is (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate.
What is the SMILES notation for (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate?
The canonical SMILES for (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate is CCc1nc2ccc(OCC/N=C/OOC(C)(C)C)cc2[n+]([O-])n1.
What is the InChIKey of (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate?
The InChIKey is RIRQQPGCVAINTI-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-5-15-18-13-7-6-12(10-14(13)20(21)19-15)22-9-8-17-11-23-24-16(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3/b17-11+.
What are the key properties of (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate?
(2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate has a molecular weight of 334.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy N-[2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]methanimidate is sourced from PubChem (CID 58945546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).