2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C16H25IN6 — CID 119147413

IUPAC2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2cnc(N(C)C)n2C)c1.I
InChIInChI=1S/C16H24N6.HI/c1-11-6-12(2)8-13(7-11)20-15(17)18-9-14-10-19-16(21(3)4)22(14)5;/h6-8,10H,9H2,1-5H3,(H3,17,18,20);1H
InChIKeyBNEBLUZNDSXWPP-UHFFFAOYSA-N
MW428.32 g/mol
LogP2.65
Rot. Bonds4

About 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 119147413) has the molecular formula C16H25IN6 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID119147413
Molecular FormulaC16H25IN6
Molecular Weight428.32 g/mol
Exact Mass428.12
IUPAC Name2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2cnc(N(C)C)n2C)c1.I
InChIInChI=1S/C16H24N6.HI/c1-11-6-12(2)8-13(7-11)20-15(17)18-9-14-10-19-16(21(3)4)22(14)5;/h6-8,10H,9H2,1-5H3,(H3,17,18,20);1H
InChIKeyBNEBLUZNDSXWPP-UHFFFAOYSA-N
XLogP2.65
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 119147413) is 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/Cc2cnc(N(C)C)n2C)c1.I.
What is the InChIKey of 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is BNEBLUZNDSXWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.HI/c1-11-6-12(2)8-13(7-11)20-15(17)18-9-14-10-19-16(21(3)4)22(14)5;/h6-8,10H,9H2,1-5H3,(H3,17,18,20);1H.
What are the key properties of 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 119147413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).