2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide

C13H28IN3 — CID 109394322

IUPAC2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCCCCC.I
InChIInChI=1S/C13H27N3.HI/c1-4-5-6-7-8-9-10-15-13(14)16-11-12(2)3;/h2,4-11H2,1,3H3,(H3,14,15,16);1H
InChIKeyZXCVWWHBKNYHAY-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.45
Rot. Bonds9

About 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide (PubChem CID 109394322) has the molecular formula C13H28IN3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
PubChem CID109394322
Molecular FormulaC13H28IN3
Molecular Weight353.29 g/mol
Exact Mass353.13
IUPAC Name2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCCCCC.I
InChIInChI=1S/C13H27N3.HI/c1-4-5-6-7-8-9-10-15-13(14)16-11-12(2)3;/h2,4-11H2,1,3H3,(H3,14,15,16);1H
InChIKeyZXCVWWHBKNYHAY-UHFFFAOYSA-N
XLogP3.45
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.45
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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Related Compounds

1-[3-(dipropylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111077469
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025405
2-[[amino-(hexylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032059
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111025406
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029234
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
CID 109467818
3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077930
2-(2-methylprop-2-enyl)-1-(5-piperidin-1-ylpentyl)guanidine
CID 111809668
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
1-[2-[ethyl(propyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111600598
tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
CID 111811348

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide (CID 109394322) is 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCCCCCC.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide?
The InChIKey is ZXCVWWHBKNYHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.HI/c1-4-5-6-7-8-9-10-15-13(14)16-11-12(2)3;/h2,4-11H2,1,3H3,(H3,14,15,16);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide has a molecular weight of 353.29 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide is sourced from PubChem (CID 109394322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).