(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium

C20H26NO3+ — CID 6919732

IUPAC(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1cccc(OC)c1)[NH2+]CC2
InChIInChI=1S/C20H25NO3/c1-4-23-18-12-14-9-10-21-20(17(14)13-19(18)24-5-2)15-7-6-8-16(11-15)22-3/h6-8,11-13,20-21H,4-5,9-10H2,1-3H3/p+1/t20-/m1/s1
InChIKeyCHUWWBRRNLFZDT-HXUWFJFHSA-O
MW328.43 g/mol
LogP2.70
Rot. Bonds6

About (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium

(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 6919732) has the molecular formula C20H26NO3+ and a molecular weight of 328.43 g/mol. Its IUPAC name is (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID6919732
Molecular FormulaC20H26NO3+
Molecular Weight328.43 g/mol
Exact Mass328.19
IUPAC Name(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1cccc(OC)c1)[NH2+]CC2
InChIInChI=1S/C20H25NO3/c1-4-23-18-12-14-9-10-21-20(17(14)13-19(18)24-5-2)15-7-6-8-16(11-15)22-3/h6-8,11-13,20-21H,4-5,9-10H2,1-3H3/p+1/t20-/m1/s1
InChIKeyCHUWWBRRNLFZDT-HXUWFJFHSA-O
XLogP2.70
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6960946
(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6929299
(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921357
(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919756
(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6973816
(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate
CID 7290146
(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921364
1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4008322
(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 1044558
2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile
CID 7157148
6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485398
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 6919732) is (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium is CCOc1cc2c(cc1OCC)[C@@H](c1cccc(OC)c1)[NH2+]CC2.
What is the InChIKey of (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is CHUWWBRRNLFZDT-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H25NO3/c1-4-23-18-12-14-9-10-21-20(17(14)13-19(18)24-5-2)15-7-6-8-16(11-15)22-3/h6-8,11-13,20-21H,4-5,9-10H2,1-3H3/p+1/t20-/m1/s1.
What are the key properties of (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 328.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 6919732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).