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

C19H34IN5OS — CID 109438472

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H33N5OS.HI/c1-5-20-19(21-14-16-10-8-12-18(22-16)24(3)4)23-15-9-7-11-17(13-15)26(25)6-2;/h8,10,12,15,17H,5-7,9,11,13-14H2,1-4H3,(H2,20,21,23);1H
InChIKeySSYOBBIHHXUYQN-UHFFFAOYSA-N
MW507.49 g/mol
LogP2.90
Rot. Bonds7

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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109438472) has the molecular formula C19H34IN5OS and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109438472
Molecular FormulaC19H34IN5OS
Molecular Weight507.49 g/mol
Exact Mass507.15
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H33N5OS.HI/c1-5-20-19(21-14-16-10-8-12-18(22-16)24(3)4)23-15-9-7-11-17(13-15)26(25)6-2;/h8,10,12,15,17H,5-7,9,11,13-14H2,1-4H3,(H2,20,21,23);1H
InChIKeySSYOBBIHHXUYQN-UHFFFAOYSA-N
XLogP2.90
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439786
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 109401890
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440384
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109438782
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109437875
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109404902
tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
CID 109405486
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441344
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109438472) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is SSYOBBIHHXUYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5OS.HI/c1-5-20-19(21-14-16-10-8-12-18(22-16)24(3)4)23-15-9-7-11-17(13-15)26(25)6-2;/h8,10,12,15,17H,5-7,9,11,13-14H2,1-4H3,(H2,20,21,23);1H.
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 507.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109438472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).