2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide

C18H29IN6 — CID 111053216

IUPAC2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1ccc(-n2nc(C)cc2C)nc1.I
InChIInChI=1S/C18H28N6.HI/c1-4-5-6-7-10-20-18(19)22-13-16-8-9-17(21-12-16)24-15(3)11-14(2)23-24;/h8-9,11-12H,4-7,10,13H2,1-3H3,(H3,19,20,22);1H
InChIKeyIAGDFAWJRPBGTN-UHFFFAOYSA-N
MW456.38 g/mol
LogP3.49
Rot. Bonds8

About 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide (PubChem CID 111053216) has the molecular formula C18H29IN6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide
PubChem CID111053216
Molecular FormulaC18H29IN6
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1ccc(-n2nc(C)cc2C)nc1.I
InChIInChI=1S/C18H28N6.HI/c1-4-5-6-7-10-20-18(19)22-13-16-8-9-17(21-12-16)24-15(3)11-14(2)23-24;/h8-9,11-12H,4-7,10,13H2,1-3H3,(H3,19,20,22);1H
InChIKeyIAGDFAWJRPBGTN-UHFFFAOYSA-N
XLogP3.49
TPSA81.12 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 ≤ 53.49
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-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-propylguanidine;hydroiodide
CID 111053202
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161071
1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111150259
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111053221
1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158732
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973491
1-hexyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111048746
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849690
2-[(6-methoxy-3-pyridinyl)methyl]-1-octylguanidine
CID 111038712
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345503
1-[(4-chlorophenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111131165
1-[(3,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111202538

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide?
The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide (CID 111053216) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide is CCCCCCN/C(N)=N/Cc1ccc(-n2nc(C)cc2C)nc1.I.
What is the InChIKey of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide?
The InChIKey is IAGDFAWJRPBGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.HI/c1-4-5-6-7-10-20-18(19)22-13-16-8-9-17(21-12-16)24-15(3)11-14(2)23-24;/h8-9,11-12H,4-7,10,13H2,1-3H3,(H3,19,20,22);1H.
What are the key properties of 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide?
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide is sourced from PubChem (CID 111053216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).