ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate

C23H26N3O2+ — CID 59867402

IUPACethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate
SMILESCCOC(=O)CCC[n+]1nc(-c2ccccc2)cc(Cc2ccccc2)c1N
InChIInChI=1S/C23H25N3O2/c1-2-28-22(27)14-9-15-26-23(24)20(16-18-10-5-3-6-11-18)17-21(25-26)19-12-7-4-8-13-19/h3-8,10-13,17,24H,2,9,14-16H2,1H3/p+1
InChIKeyHOSIDFHYGDTDBK-UHFFFAOYSA-O
MW376.48 g/mol
LogP3.55
Rot. Bonds8

About ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate

ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate (PubChem CID 59867402) has the molecular formula C23H26N3O2+ and a molecular weight of 376.48 g/mol. Its IUPAC name is ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate
PubChem CID59867402
Molecular FormulaC23H26N3O2+
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Nameethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate
SMILESCCOC(=O)CCC[n+]1nc(-c2ccccc2)cc(Cc2ccccc2)c1N
InChIInChI=1S/C23H25N3O2/c1-2-28-22(27)14-9-15-26-23(24)20(16-18-10-5-3-6-11-18)17-21(25-26)19-12-7-4-8-13-19/h3-8,10-13,17,24H,2,9,14-16H2,1H3/p+1
InChIKeyHOSIDFHYGDTDBK-UHFFFAOYSA-O
XLogP3.55
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide
CID 10048310
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate
CID 11474967
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 2-phenylacetate
CID 7590
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate?
The IUPAC name of ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate (CID 59867402) is ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate?
The canonical SMILES for ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate is CCOC(=O)CCC[n+]1nc(-c2ccccc2)cc(Cc2ccccc2)c1N.
What is the InChIKey of ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate?
The InChIKey is HOSIDFHYGDTDBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O2/c1-2-28-22(27)14-9-15-26-23(24)20(16-18-10-5-3-6-11-18)17-21(25-26)19-12-7-4-8-13-19/h3-8,10-13,17,24H,2,9,14-16H2,1H3/p+1.
What are the key properties of ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate?
ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate has a molecular weight of 376.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate is sourced from PubChem (CID 59867402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).