2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide

C13H30IN3 — CID 111818207

IUPAC2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCCC(C)(C)C.I
InChIInChI=1S/C13H29N3.HI/c1-11(2)7-10-16-12(14)15-9-6-8-13(3,4)5;/h11H,6-10H2,1-5H3,(H3,14,15,16);1H
InChIKeyYTKKFDUBCOHHNR-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.38
Rot. Bonds6

About 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide

2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111818207) has the molecular formula C13H30IN3 and a molecular weight of 355.31 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111818207
Molecular FormulaC13H30IN3
Molecular Weight355.31 g/mol
Exact Mass355.15
IUPAC Name2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCCC(C)(C)C.I
InChIInChI=1S/C13H29N3.HI/c1-11(2)7-10-16-12(14)15-9-6-8-13(3,4)5;/h11H,6-10H2,1-5H3,(H3,14,15,16);1H
InChIKeyYTKKFDUBCOHHNR-UHFFFAOYSA-N
XLogP3.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-cyclopropylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111816691
2-(3-cyclopentylpropyl)-1-(3-methylbutyl)guanidine
CID 111062741
tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811339
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
2-[7-(dimethylamino)heptyl]-1-(3-methylbutyl)guanidine
CID 111084873
2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine
CID 111087551
2-[3-(dipropylamino)propyl]-1-(3-methylbutyl)guanidine
CID 111077417
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate;hydroiodide
CID 111025588
N-[3-[[amino-(3-methylbutylamino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752297
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate
CID 111025589
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111057067
2-[3-(4-hydroxyphenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111816076

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide (CID 111818207) is 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/CCCC(C)(C)C.I.
What is the InChIKey of 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is YTKKFDUBCOHHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3.HI/c1-11(2)7-10-16-12(14)15-9-6-8-13(3,4)5;/h11H,6-10H2,1-5H3,(H3,14,15,16);1H.
What are the key properties of 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide?
2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 355.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111818207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).