1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C14H33IN4O2S — CID 110998580

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCS(C)(=O)=O.I
InChIInChI=1S/C14H32N4O2S.HI/c1-6-18(7-2)11-8-9-13(3)17-14(15-4)16-10-12-21(5,19)20;/h13H,6-12H2,1-5H3,(H2,15,16,17);1H
InChIKeyPSUJWEZHMOKHSP-UHFFFAOYSA-N
MW448.42 g/mol
LogP1.32
Rot. Bonds10

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 110998580) has the molecular formula C14H33IN4O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID110998580
Molecular FormulaC14H33IN4O2S
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCS(C)(=O)=O.I
InChIInChI=1S/C14H32N4O2S.HI/c1-6-18(7-2)11-8-9-13(3)17-14(15-4)16-10-12-21(5,19)20;/h13H,6-12H2,1-5H3,(H2,15,16,17);1H
InChIKeyPSUJWEZHMOKHSP-UHFFFAOYSA-N
XLogP1.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.32
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

1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
CID 111771383
1-[5-(diethylamino)pentan-2-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 110998971
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833047
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322
1-[5-(diethylamino)pentan-2-yl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine;hydroiodide
CID 110998176
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759721
1-[2-(tert-butylamino)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759751
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine;hydroiodide
CID 110998092
1-[5-(diethylamino)pentan-2-yl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 110998382
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 110998628
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 110998093
1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110998052

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 110998580) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCS(C)(=O)=O.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is PSUJWEZHMOKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O2S.HI/c1-6-18(7-2)11-8-9-13(3)17-14(15-4)16-10-12-21(5,19)20;/h13H,6-12H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 448.42 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110998580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).