2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide

C18H34IN5 — CID 109403759

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCCCC(C)C.I
InChIInChI=1S/C18H33N5.HI/c1-6-19-18(20-13-8-7-10-15(2)3)21-14-16-11-9-12-17(22-16)23(4)5;/h9,11-12,15H,6-8,10,13-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyPLEWRGXQPBDJEX-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.65
Rot. Bonds9

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide (PubChem CID 109403759) has the molecular formula C18H34IN5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
PubChem CID109403759
Molecular FormulaC18H34IN5
Molecular Weight447.41 g/mol
Exact Mass447.19
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCCCC(C)C.I
InChIInChI=1S/C18H33N5.HI/c1-6-19-18(20-13-8-7-10-15(2)3)21-14-16-11-9-12-17(22-16)23(4)5;/h9,11-12,15H,6-8,10,13-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyPLEWRGXQPBDJEX-UHFFFAOYSA-N
XLogP3.65
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.65
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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine
CID 109403760
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 109406993
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 109402595
1-[3-[benzyl(methyl)amino]butyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109404653
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943648
1-butan-2-yl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109400599
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 109402266
1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 109404766
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402645
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402737

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide (CID 109403759) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)n1)NCCCCC(C)C.I.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide?
The InChIKey is PLEWRGXQPBDJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5.HI/c1-6-19-18(20-13-8-7-10-15(2)3)21-14-16-11-9-12-17(22-16)23(4)5;/h9,11-12,15H,6-8,10,13-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide has a molecular weight of 447.41 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 109403759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).