(S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide

C20H26BrNO2 — CID 139075132

IUPAC(S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide
SMILESC=CC[N@@+](C)(Cc1ccccc1)[C@H](CO)Cc1ccc(O)cc1.[Br-]
InChIInChI=1S/C20H25NO2.BrH/c1-3-13-21(2,15-18-7-5-4-6-8-18)19(16-22)14-17-9-11-20(23)12-10-17;/h3-12,19,22H,1,13-16H2,2H3;1H/t19-,21-;/m0./s1
InChIKeyWFGAVHWMVNFSSD-RQBPZYBGSA-N
MW392.34 g/mol
LogP0.13
Rot. Bonds8

About (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide

(S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide (PubChem CID 139075132) has the molecular formula C20H26BrNO2 and a molecular weight of 392.34 g/mol. Its IUPAC name is (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide.

Molecular Properties

Compound Name(S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide
PubChem CID139075132
Molecular FormulaC20H26BrNO2
Molecular Weight392.34 g/mol
Exact Mass391.11
IUPAC Name(S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide
SMILESC=CC[N@@+](C)(Cc1ccccc1)[C@H](CO)Cc1ccc(O)cc1.[Br-]
InChIInChI=1S/C20H25NO2.BrH/c1-3-13-21(2,15-18-7-5-4-6-8-18)19(16-22)14-17-9-11-20(23)12-10-17;/h3-12,19,22H,1,13-16H2,2H3;1H/t19-,21-;/m0./s1
InChIKeyWFGAVHWMVNFSSD-RQBPZYBGSA-N
XLogP0.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide 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

benzyl-methyl-(1-prop-2-enoyloxypropyl)-prop-2-enylazanium
CID 174548375
benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 173433329
(2S)-2-benzylbut-3-en-1-ol
CID 11084196
tribenzyl(prop-2-enyl)azanium
CID 22283727
benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium
CID 87531250
1-(4-hydroxyphenyl)propan-2-yl but-3-enoate
CID 67841944
4-[2-(benzylamino)propyl]phenol;hydrobromide
CID 54609236
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
phenol;propane-1,2-diol;prop-1-ene
CID 174392843
benzene-1,4-diol;[4-(hydroxymethyl)phenyl]methanol;phenol;phenylmethanol
CID 160554981
1-[4-(4-hydroxyphenyl)phenyl]propan-2-yl but-3-enoate
CID 67841946
(2S)-2-(hex-5-en-2-ylamino)-3-phenylpropan-1-ol
CID 102613780

Frequently Asked Questions

What is the IUPAC name of (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide?
The IUPAC name of (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide (CID 139075132) is (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide.
What is the SMILES notation for (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide?
The canonical SMILES for (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide is C=CC[N@@+](C)(Cc1ccccc1)[C@H](CO)Cc1ccc(O)cc1.[Br-].
What is the InChIKey of (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide?
The InChIKey is WFGAVHWMVNFSSD-RQBPZYBGSA-N. The full InChI is InChI=1S/C20H25NO2.BrH/c1-3-13-21(2,15-18-7-5-4-6-8-18)19(16-22)14-17-9-11-20(23)12-10-17;/h3-12,19,22H,1,13-16H2,2H3;1H/t19-,21-;/m0./s1.
What are the key properties of (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide?
(S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide has a molecular weight of 392.34 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-benzyl-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-methyl-prop-2-enylazanium bromide is sourced from PubChem (CID 139075132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).