1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C13H30IN3O3S — CID 111712226

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCS(C)(=O)=O.I
InChIInChI=1S/C13H29N3O3S.HI/c1-4-6-12(7-9-17)11-16-13(14-5-2)15-8-10-20(3,18)19;/h12,17H,4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyIWSJTDNHEPVXBH-UHFFFAOYSA-N
MW435.37 g/mol
LogP1.00
Rot. Bonds10

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111712226) has the molecular formula C13H30IN3O3S and a molecular weight of 435.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111712226
Molecular FormulaC13H30IN3O3S
Molecular Weight435.37 g/mol
Exact Mass435.11
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCS(C)(=O)=O.I
InChIInChI=1S/C13H29N3O3S.HI/c1-4-6-12(7-9-17)11-16-13(14-5-2)15-8-10-20(3,18)19;/h12,17H,4-11H2,1-3H3,(H2,14,15,16);1H
InChIKeyIWSJTDNHEPVXBH-UHFFFAOYSA-N
XLogP1.00
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 51.00
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-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111713151
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111712737
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111712006
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
1-ethyl-2-(2-methylpropyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111178595
3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111711938
1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111127604
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111715203
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine
CID 111548591
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715760

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111712226) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is IWSJTDNHEPVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3S.HI/c1-4-6-12(7-9-17)11-16-13(14-5-2)15-8-10-20(3,18)19;/h12,17H,4-11H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 435.37 g/mol, XLogP of 1.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111712226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).