1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide

C16H30IN5 — CID 111162104

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C16H29N5.HI/c1-5-6-7-8-10-19-16(17-2)20-13-14-9-11-18-15(12-14)21(3)4;/h9,11-12H,5-8,10,13H2,1-4H3,(H2,17,19,20);1H
InChIKeyGLBGPNXXFNSTGH-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.01
Rot. Bonds8

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111162104) has the molecular formula C16H30IN5 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111162104
Molecular FormulaC16H30IN5
Molecular Weight419.36 g/mol
Exact Mass419.15
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C16H29N5.HI/c1-5-6-7-8-10-19-16(17-2)20-13-14-9-11-18-15(12-14)21(3)4;/h9,11-12H,5-8,10,13H2,1-4H3,(H2,17,19,20);1H
InChIKeyGLBGPNXXFNSTGH-UHFFFAOYSA-N
XLogP3.01
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-butoxypropyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111240208
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692601
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905098
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244873
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230177
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881110
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421216
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957067
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643731
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932969
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421217

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111162104) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCc1ccnc(N(C)C)c1.I.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is GLBGPNXXFNSTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5.HI/c1-5-6-7-8-10-19-16(17-2)20-13-14-9-11-18-15(12-14)21(3)4;/h9,11-12H,5-8,10,13H2,1-4H3,(H2,17,19,20);1H.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 419.36 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111162104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).