2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide

C17H24IN3O4 — CID 18527687

IUPAC2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCOC(=O)Cn1c(=O)[nH]c2ccccc2c1=O.[I-]
InChIInChI=1S/C17H23N3O4.HI/c1-4-20(3,5-2)10-11-24-15(21)12-19-16(22)13-8-6-7-9-14(13)18-17(19)23;/h6-9H,4-5,10-12H2,1-3H3;1H
InChIKeyBZXLFLAHYPHORS-UHFFFAOYSA-N
MW461.30 g/mol
LogP-2.28
Rot. Bonds7

About 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide

2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide (PubChem CID 18527687) has the molecular formula C17H24IN3O4 and a molecular weight of 461.30 g/mol. Its IUPAC name is 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide.

Molecular Properties

Compound Name2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide
PubChem CID18527687
Molecular FormulaC17H24IN3O4
Molecular Weight461.30 g/mol
Exact Mass461.08
IUPAC Name2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide
SMILESCC[N+](C)(CC)CCOC(=O)Cn1c(=O)[nH]c2ccccc2c1=O.[I-]
InChIInChI=1S/C17H23N3O4.HI/c1-4-20(3,5-2)10-11-24-15(21)12-19-16(22)13-8-6-7-9-14(13)18-17(19)23;/h6-9H,4-5,10-12H2,1-3H3;1H
InChIKeyBZXLFLAHYPHORS-UHFFFAOYSA-N
XLogP-2.28
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide?
The IUPAC name of 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide (CID 18527687) is 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide.
What is the SMILES notation for 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide?
The canonical SMILES for 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide is CC[N+](C)(CC)CCOC(=O)Cn1c(=O)[nH]c2ccccc2c1=O.[I-].
What is the InChIKey of 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide?
The InChIKey is BZXLFLAHYPHORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4.HI/c1-4-20(3,5-2)10-11-24-15(21)12-19-16(22)13-8-6-7-9-14(13)18-17(19)23;/h6-9H,4-5,10-12H2,1-3H3;1H.
What are the key properties of 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide?
2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide has a molecular weight of 461.30 g/mol, XLogP of -2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]oxyethyl-diethyl-methylazanium iodide is sourced from PubChem (CID 18527687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).