1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C16H36IN5O2S — CID 111261564

IUPAC1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C16H35N5O2S.HI/c1-5-17-16(19-14-15-10-8-12-20(15)6-2)18-11-9-13-21(7-3)24(4,22)23;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyYBKCMNSQUCRPCT-UHFFFAOYSA-N
MW489.47 g/mol
LogP1.32
Rot. Bonds10

About 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111261564) has the molecular formula C16H36IN5O2S and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111261564
Molecular FormulaC16H36IN5O2S
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C16H35N5O2S.HI/c1-5-17-16(19-14-15-10-8-12-20(15)6-2)18-11-9-13-21(7-3)24(4,22)23;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyYBKCMNSQUCRPCT-UHFFFAOYSA-N
XLogP1.32
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111263070
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111262673
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111261264
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513673
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833371
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111759112
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111260851
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111262190
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111262057
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111766396
1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111804851
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111837271

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111261564) is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCCN(CC)S(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is YBKCMNSQUCRPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O2S.HI/c1-5-17-16(19-14-15-10-8-12-20(15)6-2)18-11-9-13-21(7-3)24(4,22)23;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 489.47 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-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111261564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).