1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C19H34IN3O2S — CID 111768546

IUPAC1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C19H33N3O2S.HI/c1-4-20-19(21-11-8-13-24-15-17(2)3)22-12-14-25(23)16-18-9-6-5-7-10-18;/h5-7,9-10,17H,4,8,11-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyADTQGRHHEOQZRN-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.17
Rot. Bonds12

About 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111768546) has the molecular formula C19H34IN3O2S and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111768546
Molecular FormulaC19H34IN3O2S
Molecular Weight495.47 g/mol
Exact Mass495.14
IUPAC Name1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCS(=O)Cc1ccccc1.I
InChIInChI=1S/C19H33N3O2S.HI/c1-4-20-19(21-11-8-13-24-15-17(2)3)22-12-14-25(23)16-18-9-6-5-7-10-18;/h5-7,9-10,17H,4,8,11-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyADTQGRHHEOQZRN-UHFFFAOYSA-N
XLogP3.17
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111768546) is 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCS(=O)Cc1ccccc1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is ADTQGRHHEOQZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S.HI/c1-4-20-19(21-11-8-13-24-15-17(2)3)22-12-14-25(23)16-18-9-6-5-7-10-18;/h5-7,9-10,17H,4,8,11-16H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 495.47 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111768546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).