3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

C16H34IN3O2 — CID 109495940

IUPAC3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CC(O)COCC(C)C)NCC.I
InChIInChI=1S/C16H33N3O2.HI/c1-6-8-9-10-19(5)16(17-7-2)18-11-15(20)13-21-12-14(3)4;/h6,14-15,20H,1,7-13H2,2-5H3,(H,17,18);1H
InChIKeyYTKBFFYFPLTYNG-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.50
Rot. Bonds11

About 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109495940) has the molecular formula C16H34IN3O2 and a molecular weight of 427.37 g/mol. Its IUPAC name is 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109495940
Molecular FormulaC16H34IN3O2
Molecular Weight427.37 g/mol
Exact Mass427.17
IUPAC Name3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CC(O)COCC(C)C)NCC.I
InChIInChI=1S/C16H33N3O2.HI/c1-6-8-9-10-19(5)16(17-7-2)18-11-15(20)13-21-12-14(3)4;/h6,14-15,20H,1,7-13H2,2-5H3,(H,17,18);1H
InChIKeyYTKBFFYFPLTYNG-UHFFFAOYSA-N
XLogP2.50
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109495940) is 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\CC(O)COCC(C)C)NCC.I.
What is the InChIKey of 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is YTKBFFYFPLTYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2.HI/c1-6-8-9-10-19(5)16(17-7-2)18-11-15(20)13-21-12-14(3)4;/h6,14-15,20H,1,7-13H2,2-5H3,(H,17,18);1H.
What are the key properties of 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 427.37 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109495940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).