1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C16H35IN4O2S — CID 111160966

IUPAC1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CC1CCN(S(C)(=O)=O)CC1)NCC.I
InChIInChI=1S/C16H34N4O2S.HI/c1-4-6-7-8-11-18-16(17-5-2)19-14-15-9-12-20(13-10-15)23(3,21)22;/h15H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyXYNPFBBHWUHSOH-UHFFFAOYSA-N
MW474.45 g/mol
LogP2.41
Rot. Bonds9

About 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111160966) has the molecular formula C16H35IN4O2S and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111160966
Molecular FormulaC16H35IN4O2S
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC Name1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CC1CCN(S(C)(=O)=O)CC1)NCC.I
InChIInChI=1S/C16H34N4O2S.HI/c1-4-6-7-8-11-18-16(17-5-2)19-14-15-9-12-20(13-10-15)23(3,21)22;/h15H,4-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyXYNPFBBHWUHSOH-UHFFFAOYSA-N
XLogP2.41
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.41
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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Related Compounds

1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110974734
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
1-butyl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559306
1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160757
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415245
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111279802
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111892320
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190355
1-(4-ethoxybutyl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111160966) is 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCCCCN/C(=N/CC1CCN(S(C)(=O)=O)CC1)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is XYNPFBBHWUHSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S.HI/c1-4-6-7-8-11-18-16(17-5-2)19-14-15-9-12-20(13-10-15)23(3,21)22;/h15H,4-14H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 474.45 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111160966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).