1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid

C14H21NO5S — CID 71321713

IUPAC1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
SMILESCCC1=NCCc2cc(OC)c(OC)cc21.CS(=O)(=O)O
InChIInChI=1S/C13H17NO2.CH4O3S/c1-4-11-10-8-13(16-3)12(15-2)7-9(10)5-6-14-11;1-5(2,3)4/h7-8H,4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyPJIQJZKYLZYERJ-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.96
Rot. Bonds3

About 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid

1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid (PubChem CID 71321713) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid.

Molecular Properties

Compound Name1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
PubChem CID71321713
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
SMILESCCC1=NCCc2cc(OC)c(OC)cc21.CS(=O)(=O)O
InChIInChI=1S/C13H17NO2.CH4O3S/c1-4-11-10-8-13(16-3)12(15-2)7-9(10)5-6-14-11;1-5(2,3)4/h7-8H,4-6H2,1-3H3;1H3,(H,2,3,4)
InChIKeyPJIQJZKYLZYERJ-UHFFFAOYSA-N
XLogP1.96
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 91664959
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethanamine;hydrochloride
CID 54611410
N-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methylsulfonyl]phenyl]acetamide
CID 7600846
1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 134120705
benzyl N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]carbamate
CID 11057351
1-(chloromethyl)-7,8-dimethoxy-4,5-dihydro-3H-2-benzazepine
CID 12018662
N-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-N-phenylaniline;hydrochloride
CID 70505599
methyl (2R,3S)-3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2,3-dihydroxypropanoate
CID 11130657
N-[(3S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-methyl-2-oxopentan-3-yl]benzamide
CID 7097264
6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol
CID 16638153
1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
CID 175675369

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid?
The IUPAC name of 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid (CID 71321713) is 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid.
What is the SMILES notation for 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid?
The canonical SMILES for 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid is CCC1=NCCc2cc(OC)c(OC)cc21.CS(=O)(=O)O.
What is the InChIKey of 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid?
The InChIKey is PJIQJZKYLZYERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.CH4O3S/c1-4-11-10-8-13(16-3)12(15-2)7-9(10)5-6-14-11;1-5(2,3)4/h7-8H,4-6H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid?
1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid has a molecular weight of 315.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid is sourced from PubChem (CID 71321713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).