(4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

C18H32N3O3+3 — CID 9170025

IUPAC(4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCC[NH+]1CC[NH+]([C@H]2C[NH2+]Cc3c2cc(OC)c(OC)c3OC)CC1
InChIInChI=1S/C18H29N3O3/c1-5-20-6-8-21(9-7-20)15-12-19-11-14-13(15)10-16(22-2)18(24-4)17(14)23-3/h10,15,19H,5-9,11-12H2,1-4H3/p+3/t15-/m0/s1
InChIKeyPLBSDDPLEJGYJB-HNNXBMFYSA-Q
MW338.47 g/mol
LogP-2.37
Rot. Bonds5

About (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

(4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9170025) has the molecular formula C18H32N3O3+3 and a molecular weight of 338.47 g/mol. Its IUPAC name is (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9170025
Molecular FormulaC18H32N3O3+3
Molecular Weight338.47 g/mol
Exact Mass338.24
IUPAC Name(4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCC[NH+]1CC[NH+]([C@H]2C[NH2+]Cc3c2cc(OC)c(OC)c3OC)CC1
InChIInChI=1S/C18H29N3O3/c1-5-20-6-8-21(9-7-20)15-12-19-11-14-13(15)10-16(22-2)18(24-4)17(14)23-3/h10,15,19H,5-9,11-12H2,1-4H3/p+3/t15-/m0/s1
InChIKeyPLBSDDPLEJGYJB-HNNXBMFYSA-Q
XLogP-2.37
TPSA53.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 5-2.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium 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

(4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9170031
(4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169968
(4S)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169966
(4R)-5,8-dimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169893
dipropyl-[(4R)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium
CID 9170005
(4R)-5,6,7-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169974
(4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169983
(4S)-7-methoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169412
2-(4-ethylpiperazine-1,4-diium-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2407018
(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169427
(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169599
1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969727

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9170025) is (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is CC[NH+]1CC[NH+]([C@H]2C[NH2+]Cc3c2cc(OC)c(OC)c3OC)CC1.
What is the InChIKey of (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is PLBSDDPLEJGYJB-HNNXBMFYSA-Q. The full InChI is InChI=1S/C18H29N3O3/c1-5-20-6-8-21(9-7-20)15-12-19-11-14-13(15)10-16(22-2)18(24-4)17(14)23-3/h10,15,19H,5-9,11-12H2,1-4H3/p+3/t15-/m0/s1.
What are the key properties of (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 338.47 g/mol, XLogP of -2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9170025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).