1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

C14H32IN3O3S — CID 111718491

IUPAC1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCCS(=O)(=O)CC)C(C)C.I
InChIInChI=1S/C14H31N3O3S.HI/c1-6-20-13(12(3)4)8-9-16-14(15-5)17-10-11-21(18,19)7-2;/h12-13H,6-11H2,1-5H3,(H2,15,16,17);1H
InChIKeyBMRVHJMQUAZILU-UHFFFAOYSA-N
MW449.40 g/mol
LogP1.66
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111718491) has the molecular formula C14H32IN3O3S and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
PubChem CID111718491
Molecular FormulaC14H32IN3O3S
Molecular Weight449.40 g/mol
Exact Mass449.12
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCCS(=O)(=O)CC)C(C)C.I
InChIInChI=1S/C14H31N3O3S.HI/c1-6-20-13(12(3)4)8-9-16-14(15-5)17-10-11-21(18,19)7-2;/h12-13H,6-11H2,1-5H3,(H2,15,16,17);1H
InChIKeyBMRVHJMQUAZILU-UHFFFAOYSA-N
XLogP1.66
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717517
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111718679
1-[3-(benzenesulfonyl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718082
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111716942
1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111225532
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717474
1-cyclohexyl-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111546596
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide (CID 111718491) is 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NCCS(=O)(=O)CC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is BMRVHJMQUAZILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O3S.HI/c1-6-20-13(12(3)4)8-9-16-14(15-5)17-10-11-21(18,19)7-2;/h12-13H,6-11H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111718491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).