1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide

C18H42IN5O2S — CID 111759730

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C18H41N5O2S.HI/c1-7-19-18(20-14-16-26(24,25)23(10-4)11-5)21-17(6)13-12-15-22(8-2)9-3;/h17H,7-16H2,1-6H3,(H2,19,20,21);1H
InChIKeyOXKGCNHGYIGNBW-UHFFFAOYSA-N
MW519.54 g/mol
LogP2.34
Rot. Bonds14

About 1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111759730) has the molecular formula C18H42IN5O2S and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111759730
Molecular FormulaC18H42IN5O2S
Molecular Weight519.54 g/mol
Exact Mass519.21
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C18H41N5O2S.HI/c1-7-19-18(20-14-16-26(24,25)23(10-4)11-5)21-17(6)13-12-15-22(8-2)9-3;/h17H,7-16H2,1-6H3,(H2,19,20,21);1H
InChIKeyOXKGCNHGYIGNBW-UHFFFAOYSA-N
XLogP2.34
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 52.34
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-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111759731
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111000043
1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide
CID 110998178
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111791099
methyl 7-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 110999846
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761605
2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 110999539
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110998074
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 110998526
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110998255
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110998580
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111759730) is 1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N(CC)CC)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is OXKGCNHGYIGNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41N5O2S.HI/c1-7-19-18(20-14-16-26(24,25)23(10-4)11-5)21-17(6)13-12-15-22(8-2)9-3;/h17H,7-16H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 519.54 g/mol, XLogP of 2.34, 14 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-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111759730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).