N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide

C18H19IN3O+ — CID 126956972

IUPACN-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide
SMILESCc1ccc(NC(=O)C[n+]2cc3ccccc3cn2)c(C)c1.I
InChIInChI=1S/C18H17N3O.HI/c1-13-7-8-17(14(2)9-13)20-18(22)12-21-11-16-6-4-3-5-15(16)10-19-21;/h3-11H,12H2,1-2H3;1H/p+1
InChIKeyZFFIASRWDBGTOL-UHFFFAOYSA-O
MW420.27 g/mol
LogP3.40
Rot. Bonds3

About N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide

N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide (PubChem CID 126956972) has the molecular formula C18H19IN3O+ and a molecular weight of 420.27 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide
PubChem CID126956972
Molecular FormulaC18H19IN3O+
Molecular Weight420.27 g/mol
Exact Mass420.06
IUPAC NameN-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide
SMILESCc1ccc(NC(=O)C[n+]2cc3ccccc3cn2)c(C)c1.I
InChIInChI=1S/C18H17N3O.HI/c1-13-7-8-17(14(2)9-13)20-18(22)12-21-11-16-6-4-3-5-15(16)10-19-21;/h3-11H,12H2,1-2H3;1H/p+1
InChIKeyZFFIASRWDBGTOL-UHFFFAOYSA-O
XLogP3.40
TPSA45.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876602
3-amino-N-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 50944164
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203
N'-(2-bromophenyl)-N-(2,4-dimethylphenyl)propanediamide
CID 108953507
2-(2,4-dimethylphenyl)-N-(2-methylphenyl)acetamide
CID 100747569
3-(benzenesulfonyl)-N-(2,4-dimethylphenyl)propanamide
CID 17310093
N,N'-bis(2,4-dimethylphenyl)oxamide
CID 3416969
N-(2,4-dimethylphenyl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9397239
N-(2,4-dimethylphenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 31087808
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
N-(2,4-dimethylphenyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141664
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide (CID 126956972) is N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide is Cc1ccc(NC(=O)C[n+]2cc3ccccc3cn2)c(C)c1.I.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide?
The InChIKey is ZFFIASRWDBGTOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17N3O.HI/c1-13-7-8-17(14(2)9-13)20-18(22)12-21-11-16-6-4-3-5-15(16)10-19-21;/h3-11H,12H2,1-2H3;1H/p+1.
What are the key properties of N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide?
N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide has a molecular weight of 420.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-phthalazin-2-ium-2-ylacetamide;hydroiodide is sourced from PubChem (CID 126956972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).