2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide

C12H26IN3 — CID 111587884

IUPAC2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N/CCCC)NCC.I
InChIInChI=1S/C12H25N3.HI/c1-4-7-9-11-15-12(13-6-3)14-10-8-5-2;/h4,7H,5-6,8-11H2,1-3H3,(H2,13,14,15);1H/b7-4+;
InChIKeyUFUYDPZBUAFLRE-KQGICBIGSA-N
MW339.27 g/mol
LogP2.93
Rot. Bonds7

About 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide

2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide (PubChem CID 111587884) has the molecular formula C12H26IN3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
PubChem CID111587884
Molecular FormulaC12H26IN3
Molecular Weight339.27 g/mol
Exact Mass339.12
IUPAC Name2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N/CCCC)NCC.I
InChIInChI=1S/C12H25N3.HI/c1-4-7-9-11-15-12(13-6-3)14-10-8-5-2;/h4,7H,5-6,8-11H2,1-3H3,(H2,13,14,15);1H/b7-4+;
InChIKeyUFUYDPZBUAFLRE-KQGICBIGSA-N
XLogP2.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide (CID 111587884) is 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide is C/C=C/CCN/C(=N/CCCC)NCC.I.
What is the InChIKey of 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
The InChIKey is UFUYDPZBUAFLRE-KQGICBIGSA-N. The full InChI is InChI=1S/C12H25N3.HI/c1-4-7-9-11-15-12(13-6-3)14-10-8-5-2;/h4,7H,5-6,8-11H2,1-3H3,(H2,13,14,15);1H/b7-4+;.
What are the key properties of 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide?
2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide has a molecular weight of 339.27 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide is sourced from PubChem (CID 111587884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).