2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide

C12H28IN3O — CID 111023661

IUPAC2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CCCO.I
InChIInChI=1S/C12H27N3O.HI/c1-2-3-4-5-6-7-9-14-12(13)15-10-8-11-16;/h16H,2-11H2,1H3,(H3,13,14,15);1H
InChIKeyMCJYJVLEEQGZGT-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.25
Rot. Bonds10

About 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide

2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide (PubChem CID 111023661) has the molecular formula C12H28IN3O and a molecular weight of 357.28 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
PubChem CID111023661
Molecular FormulaC12H28IN3O
Molecular Weight357.28 g/mol
Exact Mass357.13
IUPAC Name2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CCCO.I
InChIInChI=1S/C12H27N3O.HI/c1-2-3-4-5-6-7-9-14-12(13)15-10-8-11-16;/h16H,2-11H2,1H3,(H3,13,14,15);1H
InChIKeyMCJYJVLEEQGZGT-UHFFFAOYSA-N
XLogP2.25
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.25
H-Bond Donors ≤ 53
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

2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032081
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
2-hexyl-1-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059756
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
1-ethyl-2-nonylguanidine
CID 111034740
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
2-[3-(2-methoxyethoxy)propyl]-1-octylguanidine
CID 111035798
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
CID 109394322

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide?
The IUPAC name of 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide (CID 111023661) is 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/CCCO.I.
What is the InChIKey of 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide?
The InChIKey is MCJYJVLEEQGZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O.HI/c1-2-3-4-5-6-7-9-14-12(13)15-10-8-11-16;/h16H,2-11H2,1H3,(H3,13,14,15);1H.
What are the key properties of 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide?
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide has a molecular weight of 357.28 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide is sourced from PubChem (CID 111023661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).