Emetine Hydrochloride

C29H41ClN2O4 — CID 6603320

IUPAC(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
SMILESCC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl
InChIInChI=1S/C29H40N2O4.ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H/t18-,21-,24+,25-;/m0./s1
InChIKeyHUEYSSLYFJVUIS-MRFSYGAJSA-N
MW517.10 g/mol
LogP—
Rot. Bonds7

About Emetine Hydrochloride

Emetine Hydrochloride (PubChem CID 6603320) has the molecular formula C29H41ClN2O4 and a molecular weight of 517.10 g/mol. Its IUPAC name is (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride.

Molecular Properties

Compound NameEmetine Hydrochloride
PubChem CID6603320
Molecular FormulaC29H41ClN2O4
Molecular Weight517.10 g/mol
Exact Mass516.28
IUPAC Name(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride
SMILESCC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl
InChIInChI=1S/C29H40N2O4.ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H/t18-,21-,24+,25-;/m0./s1
InChIKeyHUEYSSLYFJVUIS-MRFSYGAJSA-N
XLogP—
TPSA52.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity679

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Emetine Hydrochloride?
The IUPAC name of Emetine Hydrochloride (CID 6603320) is (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrochloride.
What is the SMILES notation for Emetine Hydrochloride?
The canonical SMILES for Emetine Hydrochloride is CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.
What is the InChIKey of Emetine Hydrochloride?
The InChIKey is HUEYSSLYFJVUIS-MRFSYGAJSA-N. The full InChI is InChI=1S/C29H40N2O4.ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H/t18-,21-,24+,25-;/m0./s1.
What are the key properties of Emetine Hydrochloride?
Emetine Hydrochloride has a molecular weight of 517.10 g/mol, XLogP of not available, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Emetine Hydrochloride is sourced from PubChem (CID 6603320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).