1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide

C18H41IN4O2S — CID 111771383

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C18H40N4O2S.HI/c1-8-22(9-2)13-10-11-16(3)21-17(19-6)20-15-18(4,5)12-14-25(7,23)24;/h16H,8-15H2,1-7H3,(H2,19,20,21);1H
InChIKeyVMBBSBMJHGUHSC-UHFFFAOYSA-N
MW504.52 g/mol
LogP2.74
Rot. Bonds12

About 1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111771383) has the molecular formula C18H41IN4O2S and a molecular weight of 504.52 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111771383
Molecular FormulaC18H41IN4O2S
Molecular Weight504.52 g/mol
Exact Mass504.20
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C18H40N4O2S.HI/c1-8-22(9-2)13-10-11-16(3)21-17(19-6)20-15-18(4,5)12-14-25(7,23)24;/h16H,8-15H2,1-7H3,(H2,19,20,21);1H
InChIKeyVMBBSBMJHGUHSC-UHFFFAOYSA-N
XLogP2.74
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 52.74
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]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110998580
1-[2-(tert-butylamino)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759751
tert-butyl 2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]acetate
CID 111779763
1-[5-(diethylamino)pentan-2-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 110998971
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759721
1-[5-(diethylamino)pentan-2-yl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 110998322
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833047
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 110998628
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110998186
1-[5-(diethylamino)pentan-2-yl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine;hydroiodide
CID 110998176
1-[5-(diethylamino)pentan-2-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111000160
1-[5-(diethylamino)pentan-2-yl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 110998382

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide (CID 111771383) is 1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCC(C)(C)CCS(C)(=O)=O.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is VMBBSBMJHGUHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4O2S.HI/c1-8-22(9-2)13-10-11-16(3)21-17(19-6)20-15-18(4,5)12-14-25(7,23)24;/h16H,8-15H2,1-7H3,(H2,19,20,21);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 504.52 g/mol, XLogP of 2.74, 12 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]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111771383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).