2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide

C12H28IN3O — CID 110032724

IUPAC2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCOC(C)C.I
InChIInChI=1S/C12H27N3O.HI/c1-4-5-6-7-8-14-12(13)15-9-10-16-11(2)3;/h11H,4-10H2,1-3H3,(H3,13,14,15);1H
InChIKeyXODOABGSOVNGAX-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.51
Rot. Bonds9

About 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide

2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide (PubChem CID 110032724) has the molecular formula C12H28IN3O and a molecular weight of 357.28 g/mol. Its IUPAC name is 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide
PubChem CID110032724
Molecular FormulaC12H28IN3O
Molecular Weight357.28 g/mol
Exact Mass357.13
IUPAC Name2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCOC(C)C.I
InChIInChI=1S/C12H27N3O.HI/c1-4-5-6-7-8-14-12(13)15-9-10-16-11(2)3;/h11H,4-10H2,1-3H3,(H3,13,14,15);1H
InChIKeyXODOABGSOVNGAX-UHFFFAOYSA-N
XLogP2.51
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029189
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
1-(2-methoxyethyl)-2-(7-methyloctyl)guanidine;hydroiodide
CID 110925122
1-ethyl-2-nonylguanidine
CID 111034740
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
2-hexyl-1-(2-methylsulfanylethyl)guanidine
CID 111030352
1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032081
2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid
CID 72815086

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide (CID 110032724) is 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide is CCCCCC/N=C(\N)NCCOC(C)C.I.
What is the InChIKey of 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide?
The InChIKey is XODOABGSOVNGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O.HI/c1-4-5-6-7-8-14-12(13)15-9-10-16-11(2)3;/h11H,4-10H2,1-3H3,(H3,13,14,15);1H.
What are the key properties of 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide?
2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide has a molecular weight of 357.28 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(2-propan-2-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110032724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).