1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide

C22H33IN4OS — CID 109437948

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc2cccnc12)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(26-19-11-6-12-20(16-19)28(27)4-2)25-15-13-18-9-5-8-17-10-7-14-24-21(17)18;/h5,7-10,14,19-20H,3-4,6,11-13,15-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyNTKZMNNTKOVXBS-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.03
Rot. Bonds7

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide (PubChem CID 109437948) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
PubChem CID109437948
Molecular FormulaC22H33IN4OS
Molecular Weight528.50 g/mol
Exact Mass528.14
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc2cccnc12)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C22H32N4OS.HI/c1-3-23-22(26-19-11-6-12-20(16-19)28(27)4-2)25-15-13-18-9-5-8-17-10-7-14-24-21(17)18;/h5,7-10,14,19-20H,3-4,6,11-13,15-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyNTKZMNNTKOVXBS-UHFFFAOYSA-N
XLogP4.03
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine
CID 109437949
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 109436929
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 109438516
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440870
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 109438016
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 109440420
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109440867
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 109441351
1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441402

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide (CID 109437948) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccc2cccnc12)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The InChIKey is NTKZMNNTKOVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-3-23-22(26-19-11-6-12-20(16-19)28(27)4-2)25-15-13-18-9-5-8-17-10-7-14-24-21(17)18;/h5,7-10,14,19-20H,3-4,6,11-13,15-16H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109437948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).