Phellodendrine chloride

C20H24ClNO4CAS 104112-82-5377.87 g/mol

Open in Covalent MOL file
N+OHOOHOCl−
EtherPhenolQuaternary ammonium

Properties

Molecular formula
C20H24ClNO4
Molar mass
377.87 g/mol
Exact mass
377.1394 Da
logP
-0.08Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
104112-82-5
SMILES
C[N+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC.[Cl-]
InChIKey
DGLDSNPMIYUWGN-OOJQBDKLSA-N
InChI
InChI=1S/C20H23NO4.ClH/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21;/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23);1H/t16-,21?;/m0./s1

Weigh it out

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Work with Phellodendrine chloride

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phellodendrine6873-13-8Cation, stereoisomer

Similar compounds

Stepholidine16562-13-342 % similar Mivacurium chloride106861-44-341 % similar Magnoflorine2141-09-540 % similar Grisabutine31008-18-137 % similar Doxacurium chloride106819-53-836 % similar Daurisoline70553-76-336 % similar Guaiacin36531-08-536 % similar 2-Methoxyestradiol362-07-235 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isocorydine hydrochloride13552-72-2 Naltrexone hydrochloride16676-29-2 Corytuberine methochloride6681-18-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook