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

C19H36IN5O2S — CID 110998226

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C19H35N5O2S.HI/c1-5-21-19(23-16(4)10-9-13-24(6-2)7-3)22-15-17-11-8-12-18(14-17)27(20,25)26;/h8,11-12,14,16H,5-7,9-10,13,15H2,1-4H3,(H2,20,25,26)(H2,21,22,23);1H
InChIKeyDXOGSFHCGYOMSW-UHFFFAOYSA-N
MW525.50 g/mol
LogP2.52
Rot. Bonds11

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

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110998226) has the molecular formula C19H36IN5O2S and a molecular weight of 525.50 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID110998226
Molecular FormulaC19H36IN5O2S
Molecular Weight525.50 g/mol
Exact Mass525.16
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C19H35N5O2S.HI/c1-5-21-19(23-16(4)10-9-13-24(6-2)7-3)22-15-17-11-8-12-18(14-17)27(20,25)26;/h8,11-12,14,16H,5-7,9-10,13,15H2,1-4H3,(H2,20,25,26)(H2,21,22,23);1H
InChIKeyDXOGSFHCGYOMSW-UHFFFAOYSA-N
XLogP2.52
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
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-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111691821
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000226
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110997568
1-ethyl-3-(7-methyloctyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111204637
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
1-ethyl-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 110999420
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110997720
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111356902
1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111173165
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110997735

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 110998226) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DXOGSFHCGYOMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S.HI/c1-5-21-19(23-16(4)10-9-13-24(6-2)7-3)22-15-17-11-8-12-18(14-17)27(20,25)26;/h8,11-12,14,16H,5-7,9-10,13,15H2,1-4H3,(H2,20,25,26)(H2,21,22,23);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110998226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).