1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C17H35IN4O3S — CID 111947456

IUPAC1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCCC1)NCCS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C17H34N4O3S.HI/c1-18-17(19-9-5-8-16-6-3-2-4-7-16)20-10-15-25(22,23)21-11-13-24-14-12-21;/h16H,2-15H2,1H3,(H2,18,19,20);1H
InChIKeyJIXKVYUWKMISJH-UHFFFAOYSA-N
MW502.46 g/mol
LogP1.79
Rot. Bonds8

About 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111947456) has the molecular formula C17H35IN4O3S and a molecular weight of 502.46 g/mol. Its IUPAC name is 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111947456
Molecular FormulaC17H35IN4O3S
Molecular Weight502.46 g/mol
Exact Mass502.15
IUPAC Name1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCCC1)NCCS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C17H34N4O3S.HI/c1-18-17(19-9-5-8-16-6-3-2-4-7-16)20-10-15-25(22,23)21-11-13-24-14-12-21;/h16H,2-15H2,1H3,(H2,18,19,20);1H
InChIKeyJIXKVYUWKMISJH-UHFFFAOYSA-N
XLogP1.79
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-hexyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111161840
1-(2-tert-butylsulfonylethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
CID 111573620
1-tert-butyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 110965766
2-methyl-1-(3-methylbutyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 110978153
2-methyl-1-(2-methylcyclopropyl)-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111962116
2-methyl-1-(oxan-4-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155543
1-(3-cyclohexylpropyl)-2,3-dimethylguanidine;hydroiodide
CID 110919956
1-(3-cyclopentylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642003
1-(3-cyclohexylpropyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947622
1-(cyclobutylmethyl)-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 119155535
N',3-dimethyl-N-(2-morpholin-4-ylsulfonylethyl)piperidine-1-carboximidamide
CID 111145570
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111902403

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111947456) is 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C/N=C(\NCCCC1CCCCC1)NCCS(=O)(=O)N1CCOCC1.I.
What is the InChIKey of 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is JIXKVYUWKMISJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3S.HI/c1-18-17(19-9-5-8-16-6-3-2-4-7-16)20-10-15-25(22,23)21-11-13-24-14-12-21;/h16H,2-15H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 502.46 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylpropyl)-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111947456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).