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

C16H30F3IN4O2S — CID 109496793

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC.I
InChIInChI=1S/C16H29F3N4O2S.HI/c1-4-6-7-10-22(3)15(20-5-2)21-13-14-8-11-23(12-9-14)26(24,25)16(17,18)19;/h4,14H,1,5-13H2,2-3H3,(H,20,21);1H
InChIKeyXTYVIYPBUARKSJ-UHFFFAOYSA-N
MW526.41 g/mol
LogP3.03
Rot. Bonds8

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

3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109496793) has the molecular formula C16H30F3IN4O2S and a molecular weight of 526.41 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID109496793
Molecular FormulaC16H30F3IN4O2S
Molecular Weight526.41 g/mol
Exact Mass526.11
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC.I
InChIInChI=1S/C16H29F3N4O2S.HI/c1-4-6-7-10-22(3)15(20-5-2)21-13-14-8-11-23(12-9-14)26(24,25)16(17,18)19;/h4,14H,1,5-13H2,2-3H3,(H,20,21);1H
InChIKeyXTYVIYPBUARKSJ-UHFFFAOYSA-N
XLogP3.03
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 53.03
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-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109483380
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
CID 109496794
1,2-Dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109496879
1,2-Dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109496880
3-Ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
1,2-Dimethyl-1-pent-4-enyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109498733
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 109496793) is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is XTYVIYPBUARKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2S.HI/c1-4-6-7-10-22(3)15(20-5-2)21-13-14-8-11-23(12-9-14)26(24,25)16(17,18)19;/h4,14H,1,5-13H2,2-3H3,(H,20,21);1H.
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 526.41 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109496793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).