1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C13H28IN3O3S — CID 111493143

IUPAC1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC1CCCCC1.I
InChIInChI=1S/C13H27N3O3S.HI/c1-14-13(16-12-6-4-3-5-7-12)15-8-9-19-10-11-20(2,17)18;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyMQEKSGHHISTCKU-UHFFFAOYSA-N
MW433.36 g/mol
LogP1.16
Rot. Bonds7

About 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111493143) has the molecular formula C13H28IN3O3S and a molecular weight of 433.36 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111493143
Molecular FormulaC13H28IN3O3S
Molecular Weight433.36 g/mol
Exact Mass433.09
IUPAC Name1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NC1CCCCC1.I
InChIInChI=1S/C13H27N3O3S.HI/c1-14-13(16-12-6-4-3-5-7-12)15-8-9-19-10-11-20(2,17)18;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H
InChIKeyMQEKSGHHISTCKU-UHFFFAOYSA-N
XLogP1.16
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 51.16
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-cyclohexyl-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 110958583
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 109440050
1-[2-(2-butoxyethoxy)ethyl]-3-cyclohexyl-2-methylguanidine
CID 111493156
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510651
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111256276
1-(2-tert-butylsulfonylethyl)-3-cyclohexyl-2-methylguanidine
CID 111573769
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519250
1-(2-butoxyethyl)-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934192
1-cyclopentyl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110990818
1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671281
1-cyclohexyl-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966589

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111493143) is 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is MQEKSGHHISTCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S.HI/c1-14-13(16-12-6-4-3-5-7-12)15-8-9-19-10-11-20(2,17)18;/h12H,3-11H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 433.36 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111493143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).