N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C18H30IN3O4S — CID 111269480

IUPACN-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C18H29N3O4S.HI/c1-5-19-18(20-8-10-26(22,23)6-2)21-9-7-14-11-16(24-3)17(25-4)12-15(14)13-21;/h11-12H,5-10,13H2,1-4H3,(H,19,20);1H
InChIKeyOXXZSRPZLQTWSV-UHFFFAOYSA-N
MW511.43 g/mol
LogP2.08
Rot. Bonds7

About N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269480) has the molecular formula C18H30IN3O4S and a molecular weight of 511.43 g/mol. Its IUPAC name is N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111269480
Molecular FormulaC18H30IN3O4S
Molecular Weight511.43 g/mol
Exact Mass511.10
IUPAC NameN-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)CC)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C18H29N3O4S.HI/c1-5-19-18(20-8-10-26(22,23)6-2)21-9-7-14-11-16(24-3)17(25-4)12-15(14)13-21;/h11-12H,5-10,13H2,1-4H3,(H,19,20);1H
InChIKeyOXXZSRPZLQTWSV-UHFFFAOYSA-N
XLogP2.08
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268653
N-ethyl-6,7-dimethoxy-N'-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269933
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111269484
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269719
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111269125
N-ethyl-6,7-dimethoxy-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269786
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269994
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269570
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269154
N-ethyl-6,7-dimethoxy-N'-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269919
N-butan-2-yl-3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]propanamide
CID 111268989

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269480) is N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)CC)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is OXXZSRPZLQTWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.HI/c1-5-19-18(20-8-10-26(22,23)6-2)21-9-7-14-11-16(24-3)17(25-4)12-15(14)13-21;/h11-12H,5-10,13H2,1-4H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 511.43 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).