1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C18H29IN6 — CID 111160866

IUPAC1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccc(-n2ccnc2C)nc1.I
InChIInChI=1S/C18H28N6.HI/c1-4-5-6-7-10-21-18(19-3)23-14-16-8-9-17(22-13-16)24-12-11-20-15(24)2;/h8-9,11-13H,4-7,10,14H2,1-3H3,(H2,19,21,23);1H
InChIKeyMNBKXVWOFBWMEC-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.44
Rot. Bonds8

About 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111160866) has the molecular formula C18H29IN6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111160866
Molecular FormulaC18H29IN6
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccc(-n2ccnc2C)nc1.I
InChIInChI=1S/C18H28N6.HI/c1-4-5-6-7-10-21-18(19-3)23-14-16-8-9-17(22-13-16)24-12-11-20-15(24)2;/h8-9,11-13H,4-7,10,14H2,1-3H3,(H2,19,21,23);1H
InChIKeyMNBKXVWOFBWMEC-UHFFFAOYSA-N
XLogP3.44
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626637
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000550
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416897
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111956566
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421042
1-tert-butyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110964469
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111971367
2-methyl-1-(4-methylcyclohexyl)-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111256632
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111853768
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111605639
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343248
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111343249

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111160866) is 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCCCCN/C(=N\C)NCc1ccc(-n2ccnc2C)nc1.I.
What is the InChIKey of 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is MNBKXVWOFBWMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.HI/c1-4-5-6-7-10-21-18(19-3)23-14-16-8-9-17(22-13-16)24-12-11-20-15(24)2;/h8-9,11-13H,4-7,10,14H2,1-3H3,(H2,19,21,23);1H.
What are the key properties of 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111160866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).