Ajmalicine hydrochloride
C₂₁H₂₅ClN₂O₃·388.900 g/mol·CID 168978
IUPAC: methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate;hydrochloride
Also known as: RAUBASINE HYDROCHLORIDE, 4373-34-6, Ajmalicine, hydrochloride, gamma-Yohimbin hydrochloride, Ajmalicine, monohydrochloride (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
388.900g/mol
Exact Mass
388.155370Da
Monoisotopic Mass
388.155370Da
XLogP
—
Polar Surface Area
54.6Ų
Complexity
606
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
4
Rotatable Bonds
2
Heavy Atoms
27
Stereo Centers
4
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 388.9 g/mol
MW ≤ 500
? —
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowedH315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H24N2O3.ClH/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3;1H/t12-,15-,16+,19-;/m0./s1
Isomers8 compounds with formula C₂₁H₂₅ClN₂O₃
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 2678 · 388.9 g/mol
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 1549000 · 388.9 g/mol
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
CID 164522 · 388.9 g/mol
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 150716 · 388.9 g/mol
4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
CID 2350 · 388.9 g/mol
8-hydroxy-5-[1-hydroxy-2-[3-(2-methylphenyl)propylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164614248 · 388.9 g/mol
8-hydroxy-5-[1-hydroxy-2-[3-(3-methylphenyl)propylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164623432 · 388.9 g/mol
8-hydroxy-5-[1-hydroxy-2-[3-(4-methylphenyl)propylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164623582 · 388.9 g/mol