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

C12H24F3IN4O3S — CID 111559369

IUPAC1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C12H23F3N4O3S.HI/c1-16-11(17-5-8-22-2)18-9-10-3-6-19(7-4-10)23(20,21)12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyPWCUWVHWIIKKGW-UHFFFAOYSA-N
MW488.31 g/mol
LogP0.98
Rot. Bonds6

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

1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559369) has the molecular formula C12H24F3IN4O3S and a molecular weight of 488.31 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559369
Molecular FormulaC12H24F3IN4O3S
Molecular Weight488.31 g/mol
Exact Mass488.06
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C12H23F3N4O3S.HI/c1-16-11(17-5-8-22-2)18-9-10-3-6-19(7-4-10)23(20,21)12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyPWCUWVHWIIKKGW-UHFFFAOYSA-N
XLogP0.98
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559369) is 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCOC)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is PWCUWVHWIIKKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O3S.HI/c1-16-11(17-5-8-22-2)18-9-10-3-6-19(7-4-10)23(20,21)12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 488.31 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).