ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide

C21H24BrN3O2 — CID 10048310

IUPACethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide
SMILESCCOC(=O)CCC[n+]1nc(N)c2ccccc2c1Cc1ccccc1.[Br-]
InChIInChI=1S/C21H24N3O2.BrH/c1-2-26-20(25)13-8-14-24-19(15-16-9-4-3-5-10-16)17-11-6-7-12-18(17)21(22)23-24;/h3-7,9-12H,2,8,13-15H2,1H3,(H2,22,23);1H/q+1;/p-1
InChIKeyNJCZBMAXZRUBBA-UHFFFAOYSA-M
MW430.35 g/mol
LogP0.04
Rot. Bonds7

About ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide

ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide (PubChem CID 10048310) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide.

Molecular Properties

Compound Nameethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide
PubChem CID10048310
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Nameethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide
SMILESCCOC(=O)CCC[n+]1nc(N)c2ccccc2c1Cc1ccccc1.[Br-]
InChIInChI=1S/C21H24N3O2.BrH/c1-2-26-20(25)13-8-14-24-19(15-16-9-4-3-5-10-16)17-11-6-7-12-18(17)21(22)23-24;/h3-7,9-12H,2,8,13-15H2,1H3,(H2,22,23);1H/q+1;/p-1
InChIKeyNJCZBMAXZRUBBA-UHFFFAOYSA-M
XLogP0.04
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 50.04
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-(6-amino-5-benzyl-3-phenylpyridazin-1-ium-1-yl)butanoate
CID 59867402
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 2-phenylacetate
CID 7590
ethyl (4S)-4-amino-5-phenylpentanoate
CID 46237823
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 71469361
ethyl (Z)-9-phenylnon-7-enoate
CID 102272083
ethyl 2-phenylacetate;hydrate
CID 141257001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide?
The IUPAC name of ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide (CID 10048310) is ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide.
What is the SMILES notation for ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide?
The canonical SMILES for ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide is CCOC(=O)CCC[n+]1nc(N)c2ccccc2c1Cc1ccccc1.[Br-].
What is the InChIKey of ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide?
The InChIKey is NJCZBMAXZRUBBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N3O2.BrH/c1-2-26-20(25)13-8-14-24-19(15-16-9-4-3-5-10-16)17-11-6-7-12-18(17)21(22)23-24;/h3-7,9-12H,2,8,13-15H2,1H3,(H2,22,23);1H/q+1;/p-1.
What are the key properties of ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide?
ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide has a molecular weight of 430.35 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-1-benzylphthalazin-2-ium-2-yl)butanoate bromide is sourced from PubChem (CID 10048310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).