1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide

C16H36IN3O — CID 111212382

IUPAC1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/C)NCCCCCOC.I
InChIInChI=1S/C16H35N3O.HI/c1-5-6-7-9-12-15(2)19-16(17-3)18-13-10-8-11-14-20-4;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyWIIJJLRCUBONKZ-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.94
Rot. Bonds12

About 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide

1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212382) has the molecular formula C16H36IN3O and a molecular weight of 413.39 g/mol. Its IUPAC name is 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212382
Molecular FormulaC16H36IN3O
Molecular Weight413.39 g/mol
Exact Mass413.19
IUPAC Name1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/C)NCCCCCOC.I
InChIInChI=1S/C16H35N3O.HI/c1-5-6-7-9-12-15(2)19-16(17-3)18-13-10-8-11-14-20-4;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyWIIJJLRCUBONKZ-UHFFFAOYSA-N
XLogP3.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.94
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'}

Analyze 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111161626
1-[5-(diethylamino)pentan-2-yl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 110998382
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
N-(2-methoxyethyl)-2-[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]acetamide
CID 111212331
2-methyl-1-(4-methylsulfanylbutyl)-3-octan-2-ylguanidine
CID 111793759
1-butan-2-yl-3-hexyl-2-methylguanidine
CID 110944622
methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
CID 111195200
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide (CID 111212382) is 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N/C)NCCCCCOC.I.
What is the InChIKey of 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is WIIJJLRCUBONKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O.HI/c1-5-6-7-9-12-15(2)19-16(17-3)18-13-10-8-11-14-20-4;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide?
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 413.39 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111212382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).