(1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium

C17H28NO2+ — CID 7055296

IUPAC(1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OC)CC[NH+](C)[C@H]2CC(C)C
InChIInChI=1S/C17H27NO2/c1-6-20-17-11-14-13(10-16(17)19-5)7-8-18(4)15(14)9-12(2)3/h10-12,15H,6-9H2,1-5H3/p+1/t15-/m0/s1
InChIKeySVKASDAOKTXBIR-HNNXBMFYSA-O
MW278.42 g/mol
LogP2.25
Rot. Bonds5

About (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium

(1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7055296) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7055296
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name(1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OC)CC[NH+](C)[C@H]2CC(C)C
InChIInChI=1S/C17H27NO2/c1-6-20-17-11-14-13(10-16(17)19-5)7-8-18(4)15(14)9-12(2)3/h10-12,15H,6-9H2,1-5H3/p+1/t15-/m0/s1
InChIKeySVKASDAOKTXBIR-HNNXBMFYSA-O
XLogP2.25
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-3,4,5,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium-2-one
CID 11869434
7-ethoxy-6-methoxy-1-(2,4,5-trimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 5135970
6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5178474
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 78454606
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-oxido-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 174067218
1-(2,5-dichlorophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3450149
(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene
CID 6974268
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093

Frequently Asked Questions

What is the IUPAC name of (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7055296) is (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium is CCOc1cc2c(cc1OC)CC[NH+](C)[C@H]2CC(C)C.
What is the InChIKey of (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is SVKASDAOKTXBIR-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H27NO2/c1-6-20-17-11-14-13(10-16(17)19-5)7-8-18(4)15(14)9-12(2)3/h10-12,15H,6-9H2,1-5H3/p+1/t15-/m0/s1.
What are the key properties of (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 278.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7055296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).