(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

C20H24NO4+ — CID 6929299

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc3c(c1)OCO3)[NH2+]CC2
InChIInChI=1S/C20H23NO4/c1-3-22-18-9-13-7-8-21-20(15(13)11-19(18)23-4-2)14-5-6-16-17(10-14)25-12-24-16/h5-6,9-11,20-21H,3-4,7-8,12H2,1-2H3/p+1/t20-/m0/s1
InChIKeyMMDMTPSUPYIQCD-FQEVSTJZSA-O
MW342.42 g/mol
LogP2.42
Rot. Bonds5

About (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 6929299) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID6929299
Molecular FormulaC20H24NO4+
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccc3c(c1)OCO3)[NH2+]CC2
InChIInChI=1S/C20H23NO4/c1-3-22-18-9-13-7-8-21-20(15(13)11-19(18)23-4-2)14-5-6-16-17(10-14)25-12-24-16/h5-6,9-11,20-21H,3-4,7-8,12H2,1-2H3/p+1/t20-/m0/s1
InChIKeyMMDMTPSUPYIQCD-FQEVSTJZSA-O
XLogP2.42
TPSA53.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919732
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485288
(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919756
(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate
CID 7290146
(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6973816
(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921364
(11bR)-3-(1,3-benzodioxol-5-yl)-9,10-diethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinoline-2,4-dione
CID 92715485
3-[[1-(1,3-benzodioxol-5-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 3375654
1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5227811
1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485253
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 6929299) is (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is CCOc1cc2c(cc1OCC)[C@H](c1ccc3c(c1)OCO3)[NH2+]CC2.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is MMDMTPSUPYIQCD-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H23NO4/c1-3-22-18-9-13-7-8-21-20(15(13)11-19(18)23-4-2)14-5-6-16-17(10-14)25-12-24-16/h5-6,9-11,20-21H,3-4,7-8,12H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 342.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 6929299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).