1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide

C16H36IN5O2S — CID 111568278

IUPAC1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)NCCN1CCCCC1CC.I
InChIInChI=1S/C16H35N5O2S.HI/c1-4-15-9-7-8-13-21(15)14-12-19-16(17-5-2)18-10-11-20-24(22,23)6-3;/h15,20H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyDSPXTNFNJMTQFP-UHFFFAOYSA-N
MW489.47 g/mol
LogP1.36
Rot. Bonds10

About 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide (PubChem CID 111568278) has the molecular formula C16H36IN5O2S and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
PubChem CID111568278
Molecular FormulaC16H36IN5O2S
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)NCCN1CCCCC1CC.I
InChIInChI=1S/C16H35N5O2S.HI/c1-4-15-9-7-8-13-21(15)14-12-19-16(17-5-2)18-10-11-20-24(22,23)6-3;/h15,20H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyDSPXTNFNJMTQFP-UHFFFAOYSA-N
XLogP1.36
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 51.36
H-Bond Donors ≤ 53
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-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111568032
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111567842
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111567843
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111568116
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111568248
1-ethyl-2-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111568274
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111567924
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417055
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
CID 111567945
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111568716
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111568596
1-ethyl-2-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111568714

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide (CID 111568278) is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)CC)NCCN1CCCCC1CC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
The InChIKey is DSPXTNFNJMTQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O2S.HI/c1-4-15-9-7-8-13-21(15)14-12-19-16(17-5-2)18-10-11-20-24(22,23)6-3;/h15,20H,4-14H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide has a molecular weight of 489.47 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111568278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).