1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide

C13H30IN3O — CID 111159574

IUPAC1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/C)NCCCCCOC.I
InChIInChI=1S/C13H29N3O.HI/c1-5-6-11-16(3)13(14-2)15-10-8-7-9-12-17-4;/h5-12H2,1-4H3,(H,14,15);1H
InChIKeyKKQSHORKCQZXBX-UHFFFAOYSA-N
MW371.31 g/mol
LogP2.73
Rot. Bonds9

About 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide

1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 111159574) has the molecular formula C13H30IN3O and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID111159574
Molecular FormulaC13H30IN3O
Molecular Weight371.31 g/mol
Exact Mass371.14
IUPAC Name1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/C)NCCCCCOC.I
InChIInChI=1S/C13H29N3O.HI/c1-5-6-11-16(3)13(14-2)15-10-8-7-9-12-17-4;/h5-12H2,1-4H3,(H,14,15);1H
InChIKeyKKQSHORKCQZXBX-UHFFFAOYSA-N
XLogP2.73
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-methoxyethyl)acetamide
CID 111160046
1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111161626
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158390
1-butyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111159173
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111158096
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
1-hept-6-enyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483880
1-butyl-3-[3-[cyclohexyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111160377

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide (CID 111159574) is 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N/C)NCCCCCOC.I.
What is the InChIKey of 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is KKQSHORKCQZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O.HI/c1-5-6-11-16(3)13(14-2)15-10-8-7-9-12-17-4;/h5-12H2,1-4H3,(H,14,15);1H.
What are the key properties of 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide?
1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 371.31 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111159574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).