2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C19H32IN3O3S — CID 109383513

IUPAC2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H31N3O3S.HI/c1-3-20-19(22(2)14-18-10-12-25-15-18)21-11-7-13-26(23,24)16-17-8-5-4-6-9-17;/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H,20,21);1H
InChIKeyXIDOHTIUWUYYGA-UHFFFAOYSA-N
MW509.45 g/mol
LogP2.54
Rot. Bonds9

About 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109383513) has the molecular formula C19H32IN3O3S and a molecular weight of 509.45 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109383513
Molecular FormulaC19H32IN3O3S
Molecular Weight509.45 g/mol
Exact Mass509.12
IUPAC Name2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H31N3O3S.HI/c1-3-20-19(22(2)14-18-10-12-25-15-18)21-11-7-13-26(23,24)16-17-8-5-4-6-9-17;/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H,20,21);1H
InChIKeyXIDOHTIUWUYYGA-UHFFFAOYSA-N
XLogP2.54
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382726
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384820
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386843
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384867
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109383513) is 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N(C)CC1CCOC1.I.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is XIDOHTIUWUYYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S.HI/c1-3-20-19(22(2)14-18-10-12-25-15-18)21-11-7-13-26(23,24)16-17-8-5-4-6-9-17;/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H,20,21);1H.
What are the key properties of 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 509.45 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109383513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).