1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

C16H36IN5O2S — CID 111321117

IUPAC1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C16H35N5O2S.HI/c1-5-24(22,23)20-11-9-10-18-15(17-4)19-14-16(2,3)21-12-7-6-8-13-21;/h20H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyCLXFOBHDSHWXIV-UHFFFAOYSA-N
MW489.47 g/mol
LogP1.36
Rot. Bonds9

About 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111321117) has the molecular formula C16H36IN5O2S and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111321117
Molecular FormulaC16H36IN5O2S
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C16H35N5O2S.HI/c1-5-24(22,23)20-11-9-10-18-15(17-4)19-14-16(2,3)21-12-7-6-8-13-21;/h20H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyCLXFOBHDSHWXIV-UHFFFAOYSA-N
XLogP1.36
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
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-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315226
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111320728
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111967484
3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111320173
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111320123
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321130
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830458
1-tert-butyl-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 110965748
1-(2-ethoxyethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111895092
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320147
1-(cyclopropylmethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111868210
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111567842

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111321117) is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is CCS(=O)(=O)NCCCN/C(=N\C)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is CLXFOBHDSHWXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O2S.HI/c1-5-24(22,23)20-11-9-10-18-15(17-4)19-14-16(2,3)21-12-7-6-8-13-21;/h20H,5-14H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 489.47 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111321117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).