2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C20H35IN4S — CID 111626977

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2ccccc2C1)NCCCCSC.I
InChIInChI=1S/C20H34N4S.HI/c1-4-21-20(22-12-7-8-14-25-3)23-15-17(2)24-13-11-18-9-5-6-10-19(18)16-24;/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyQWHBWFMKJJREFI-UHFFFAOYSA-N
MW490.50 g/mol
LogP3.75
Rot. Bonds9

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626977) has the molecular formula C20H35IN4S and a molecular weight of 490.50 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626977
Molecular FormulaC20H35IN4S
Molecular Weight490.50 g/mol
Exact Mass490.16
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCc2ccccc2C1)NCCCCSC.I
InChIInChI=1S/C20H34N4S.HI/c1-4-21-20(22-12-7-8-14-25-3)23-15-17(2)24-13-11-18-9-5-6-10-19(18)16-24;/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyQWHBWFMKJJREFI-UHFFFAOYSA-N
XLogP3.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222579
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894922
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971961
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406025
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111355527
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651147
2-[2-(2,3-dihydroindol-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343888
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine
CID 110927619
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317007
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895761
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221856
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111629228

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626977) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCc2ccccc2C1)NCCCCSC.I.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is QWHBWFMKJJREFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4S.HI/c1-4-21-20(22-12-7-8-14-25-3)23-15-17(2)24-13-11-18-9-5-6-10-19(18)16-24;/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 490.50 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).