2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C17H34IN5 — CID 111773379

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nccn1CC(C)C)NC(C)CCC(C)C.I
InChIInChI=1S/C17H33N5.HI/c1-13(2)7-8-15(5)21-17(18-6)20-11-16-19-9-10-22(16)12-14(3)4;/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,18,20,21);1H
InChIKeyQTGAKNJIEZXBCQ-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.65
Rot. Bonds8

About 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111773379) has the molecular formula C17H34IN5 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111773379
Molecular FormulaC17H34IN5
Molecular Weight435.40 g/mol
Exact Mass435.19
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nccn1CC(C)C)NC(C)CCC(C)C.I
InChIInChI=1S/C17H33N5.HI/c1-13(2)7-8-15(5)21-17(18-6)20-11-16-19-9-10-22(16)12-14(3)4;/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,18,20,21);1H
InChIKeyQTGAKNJIEZXBCQ-UHFFFAOYSA-N
XLogP3.65
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111772758
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772917
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772918
1-cyclohexyl-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111770752
1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111464885
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772827
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111773754
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774183
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111776710
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204279
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111775918
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772700

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 111773379) is 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1nccn1CC(C)C)NC(C)CCC(C)C.I.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is QTGAKNJIEZXBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5.HI/c1-13(2)7-8-15(5)21-17(18-6)20-11-16-19-9-10-22(16)12-14(3)4;/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 435.40 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111773379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).