actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium

C13H20AcNO2+ — CID 59124069

IUPACactinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium
SMILESCCCc1cc(C[C@H]([NH3+])C(C)=O)ccc1O.[Ac]
InChIInChI=1S/C13H19NO2.Ac/c1-3-4-11-7-10(5-6-13(11)16)8-12(14)9(2)15;/h5-7,12,16H,3-4,8,14H2,1-2H3;/p+1/t12-;/m0./s1
InChIKeyIKVCUDNQHSADMN-YDALLXLXSA-O
MW449.31 g/mol
LogP1.09
Rot. Bonds5

About actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium

actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium (PubChem CID 59124069) has the molecular formula C13H20AcNO2+ and a molecular weight of 449.31 g/mol. Its IUPAC name is actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium.

Molecular Properties

Compound Nameactinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium
PubChem CID59124069
Molecular FormulaC13H20AcNO2+
Molecular Weight449.31 g/mol
Exact Mass449.18
IUPAC Nameactinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium
SMILESCCCc1cc(C[C@H]([NH3+])C(C)=O)ccc1O.[Ac]
InChIInChI=1S/C13H19NO2.Ac/c1-3-4-11-7-10(5-6-13(11)16)8-12(14)9(2)15;/h5-7,12,16H,3-4,8,14H2,1-2H3;/p+1/t12-;/m0./s1
InChIKeyIKVCUDNQHSADMN-YDALLXLXSA-O
XLogP1.09
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
CID 59620882
2-amino-3-[3-(2-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 90660840
(4-hydroxy-3-propylphenyl) acetate
CID 151790700
4-[4-(4-hydroxy-3-propylphenyl)heptan-4-yl]-2-propylphenol
CID 71712434
3-[3-(2-fluoroethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 146556898
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
2-butyl-4-[(3-butyl-4-hydroxyphenyl)methyl]phenol
CID 121386327
2-(aminomethyl)-4-propylphenol
CID 12652118
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
4-hydroxy-3-propylbenzaldehyde
CID 57447725
4-nonyl-2-pentylphenol
CID 86162849

Frequently Asked Questions

What is the IUPAC name of actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium?
The IUPAC name of actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium (CID 59124069) is actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium.
What is the SMILES notation for actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium?
The canonical SMILES for actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium is CCCc1cc(C[C@H]([NH3+])C(C)=O)ccc1O.[Ac].
What is the InChIKey of actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium?
The InChIKey is IKVCUDNQHSADMN-YDALLXLXSA-O. The full InChI is InChI=1S/C13H19NO2.Ac/c1-3-4-11-7-10(5-6-13(11)16)8-12(14)9(2)15;/h5-7,12,16H,3-4,8,14H2,1-2H3;/p+1/t12-;/m0./s1.
What are the key properties of actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium?
actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium has a molecular weight of 449.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium is sourced from PubChem (CID 59124069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).