1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide

C13H28IN3 — CID 110981078

IUPAC1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC(CC)CCCC.I
InChIInChI=1S/C13H27N3.HI/c1-5-8-9-12(7-3)11-16-13(14-4)15-10-6-2;/h6,12H,2,5,7-11H2,1,3-4H3,(H2,14,15,16);1H
InChIKeyGYBADZMYGPBERO-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.17
Rot. Bonds8

About 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981078) has the molecular formula C13H28IN3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981078
Molecular FormulaC13H28IN3
Molecular Weight353.29 g/mol
Exact Mass353.13
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC(CC)CCCC.I
InChIInChI=1S/C13H27N3.HI/c1-5-8-9-12(7-3)11-16-13(14-4)15-10-6-2;/h6,12H,2,5,7-11H2,1,3-4H3,(H2,14,15,16);1H
InChIKeyGYBADZMYGPBERO-UHFFFAOYSA-N
XLogP3.17
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111127810
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111128203
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111127752
1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111127552
1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969043
1-(2-ethylhexyl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111834724
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111127583
1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111128115
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613242
N-[2-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111127733
1-(2-ethylhexyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584537

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 110981078) is 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCC(CC)CCCC.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is GYBADZMYGPBERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.HI/c1-5-8-9-12(7-3)11-16-13(14-4)15-10-6-2;/h6,12H,2,5,7-11H2,1,3-4H3,(H2,14,15,16);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 353.29 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).