diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide

C17H24IN3O3 — CID 18528195

IUPACdiethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOC(=O)c1nn(C)c(=O)c2ccccc12.[I-]
InChIInChI=1S/C17H24N3O3.HI/c1-5-20(4,6-2)11-12-23-17(22)15-13-9-7-8-10-14(13)16(21)19(3)18-15;/h7-10H,5-6,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyWMCHHWGHUHTEAG-UHFFFAOYSA-M
MW445.30 g/mol
LogP-1.42
Rot. Bonds6

About diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide

diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide (PubChem CID 18528195) has the molecular formula C17H24IN3O3 and a molecular weight of 445.30 g/mol. Its IUPAC name is diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide
PubChem CID18528195
Molecular FormulaC17H24IN3O3
Molecular Weight445.30 g/mol
Exact Mass445.09
IUPAC Namediethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOC(=O)c1nn(C)c(=O)c2ccccc12.[I-]
InChIInChI=1S/C17H24N3O3.HI/c1-5-20(4,6-2)11-12-23-17(22)15-13-9-7-8-10-14(13)16(21)19(3)18-15;/h7-10H,5-6,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyWMCHHWGHUHTEAG-UHFFFAOYSA-M
XLogP-1.42
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
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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Related Compounds

pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18100471
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18130355
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
(5-phenyl-1,3-oxazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675343
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675294
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2638807
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675404
(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486684

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide?
The IUPAC name of diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide (CID 18528195) is diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide.
What is the SMILES notation for diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide?
The canonical SMILES for diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide is CC[N+](C)(CC)CCOC(=O)c1nn(C)c(=O)c2ccccc12.[I-].
What is the InChIKey of diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide?
The InChIKey is WMCHHWGHUHTEAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N3O3.HI/c1-5-20(4,6-2)11-12-23-17(22)15-13-9-7-8-10-14(13)16(21)19(3)18-15;/h7-10H,5-6,11-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide?
diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide has a molecular weight of 445.30 g/mol, XLogP of -1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide is sourced from PubChem (CID 18528195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).