1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide

C16H32IN5 — CID 111212394

IUPAC1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCCCn1ccnc1.I
InChIInChI=1S/C16H31N5.HI/c1-4-5-6-7-9-15(2)20-16(17-3)19-10-8-12-21-13-11-18-14-21;/h11,13-15H,4-10,12H2,1-3H3,(H2,17,19,20);1H
InChIKeyADCUZHTXEJQCOZ-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.42
Rot. Bonds10

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide

1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212394) has the molecular formula C16H32IN5 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212394
Molecular FormulaC16H32IN5
Molecular Weight421.37 g/mol
Exact Mass421.17
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCCCn1ccnc1.I
InChIInChI=1S/C16H31N5.HI/c1-4-5-6-7-9-15(2)20-16(17-3)19-10-8-12-21-13-11-18-14-21;/h11,13-15H,4-10,12H2,1-3H3,(H2,17,19,20);1H
InChIKeyADCUZHTXEJQCOZ-UHFFFAOYSA-N
XLogP3.42
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203438
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-(3-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111717800
N-(2-imidazol-1-ylethyl)heptan-2-amine
CID 60688086
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212906
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
N-(3-imidazol-1-ylpropyl)tridecanamide
CID 142486027
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide (CID 111212394) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N\C)NCCCn1ccnc1.I.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is ADCUZHTXEJQCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5.HI/c1-4-5-6-7-9-15(2)20-16(17-3)19-10-8-12-21-13-11-18-14-21;/h11,13-15H,4-10,12H2,1-3H3,(H2,17,19,20);1H.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide?
1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111212394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).