1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C15H28F3IN4O2S — CID 109498733

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F3N4O2S.HI/c1-4-5-6-9-21(3)14(19-2)20-12-13-7-10-22(11-8-13)25(23,24)15(16,17)18;/h4,13H,1,5-12H2,2-3H3,(H,19,20);1H
InChIKeyNKXFEAIXTHIHIB-UHFFFAOYSA-N
MW512.38 g/mol
LogP2.64
Rot. Bonds7

About 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109498733) has the molecular formula C15H28F3IN4O2S and a molecular weight of 512.38 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID109498733
Molecular FormulaC15H28F3IN4O2S
Molecular Weight512.38 g/mol
Exact Mass512.09
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C15H27F3N4O2S.HI/c1-4-5-6-9-21(3)14(19-2)20-12-13-7-10-22(11-8-13)25(23,24)15(16,17)18;/h4,13H,1,5-12H2,2-3H3,(H,19,20);1H
InChIKeyNKXFEAIXTHIHIB-UHFFFAOYSA-N
XLogP2.64
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109483332
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109483333
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109484186
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109484187
3-Ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109496793
3-Ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109496794
1,2-Dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109498734
1-Cyclopent-3-en-1-yl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109769602
1-Cyclopent-3-en-1-yl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109769603
1-Cyclopent-3-en-1-yl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109772248
1-Cyclopent-3-en-1-yl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109772249
1,2-Dimethyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118198

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 109498733) is 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is NKXFEAIXTHIHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2S.HI/c1-4-5-6-9-21(3)14(19-2)20-12-13-7-10-22(11-8-13)25(23,24)15(16,17)18;/h4,13H,1,5-12H2,2-3H3,(H,19,20);1H.
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 512.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109498733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).