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

C16H29IN4 — CID 111162120

IUPAC1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1cccc(C)n1)NCC.I
InChIInChI=1S/C16H28N4.HI/c1-4-6-7-8-12-18-16(17-5-2)19-13-15-11-9-10-14(3)20-15;/h9-11H,4-8,12-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyHIXXJWKLTIHXTM-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.64
Rot. Bonds8

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

1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111162120) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111162120
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1cccc(C)n1)NCC.I
InChIInChI=1S/C16H28N4.HI/c1-4-6-7-8-12-18-16(17-5-2)19-13-15-11-9-10-14(3)20-15;/h9-11H,4-8,12-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyHIXXJWKLTIHXTM-UHFFFAOYSA-N
XLogP3.64
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-2-pyridinyl)methyl]-1-octylguanidine;hydroiodide
CID 111062653
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906373
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111392872
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111387919
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
N,N-diethyl-3-[[N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]propanamide
CID 111942003
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416937
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-ethyl-3-hexyl-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111787988
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111716557
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111964256
1-ethyl-3-(4-methylcyclohexyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111256685

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 111162120) is 1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is CCCCCCN/C(=N/Cc1cccc(C)n1)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is HIXXJWKLTIHXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-4-6-7-8-12-18-16(17-5-2)19-13-15-11-9-10-14(3)20-15;/h9-11H,4-8,12-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111162120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).