2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide

C17H32IN5 — CID 109394728

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1cccc(N(C)C)n1.I
InChIInChI=1S/C17H31N5.HI/c1-4-5-6-7-8-9-13-19-17(18)20-14-15-11-10-12-16(21-15)22(2)3;/h10-12H,4-9,13-14H2,1-3H3,(H3,18,19,20);1H
InChIKeyLKPKYBXHXMZVAU-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.53
Rot. Bonds10

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide (PubChem CID 109394728) has the molecular formula C17H32IN5 and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide
PubChem CID109394728
Molecular FormulaC17H32IN5
Molecular Weight433.38 g/mol
Exact Mass433.17
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1cccc(N(C)C)n1.I
InChIInChI=1S/C17H31N5.HI/c1-4-5-6-7-8-9-13-19-17(18)20-14-15-11-10-12-16(21-15)22(2)3;/h10-12H,4-9,13-14H2,1-3H3,(H3,18,19,20);1H
InChIKeyLKPKYBXHXMZVAU-UHFFFAOYSA-N
XLogP3.53
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.53
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-(3-ethoxypropyl)guanidine;hydroiodide
CID 109394754
2-[(6-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide
CID 111062653
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 109394716
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-pentylguanidine
CID 109401113
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 109403759
1-butyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111023230
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine
CID 109403760
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 110052308
1-butyl-2-(pyridin-2-ylmethyl)guanidine
CID 111023231
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
CID 111034457

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide (CID 109394728) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/Cc1cccc(N(C)C)n1.I.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide?
The InChIKey is LKPKYBXHXMZVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5.HI/c1-4-5-6-7-8-9-13-19-17(18)20-14-15-11-10-12-16(21-15)22(2)3;/h10-12H,4-9,13-14H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-octylguanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.53, 10 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-octylguanidine;hydroiodide is sourced from PubChem (CID 109394728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).