chempirical

Demethyleneberberine

C19H18NO4+CAS 25459-91-0324.36 g/mol

Open in Covalent MOL file
ON+OHOHO
EtherPhenol

Properties

Molecular formula
C19H18NO4+
Molar mass
324.36 g/mol
Exact mass
324.1236 Da
logP
2.78Crippen estimate
Polar surface area
62.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
25459-91-0
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC
InChIKey
HVTCKKMWZDDWOY-UHFFFAOYSA-O
InChI
InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1

Weigh it out

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Work with Demethyleneberberine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Dimethoxyphenol5150-42-533 % similar 2,3,4-Trimethoxybenzyl alcohol71989-96-332 % similar (+)-Laurolitsine5890-18-631 % similar 2,5-Dimethoxyphenol18113-18-331 % similar 2-Methoxy-5-methylphenol1195-09-130 % similar 4-Methoxy-1-naphthol84-85-530 % similar 3-Hydroxy-4-methoxyphenethylamine hydrochloride645-33-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook