1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H34IN3O3S — CID 111712754

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C19H33N3O3S.HI/c1-4-6-16(11-12-23)13-21-19(20-5-2)22-14-17-7-9-18(10-8-17)15-26(3,24)25;/h7-10,16,23H,4-6,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyTYOMKWLORHMMSE-UHFFFAOYSA-N
MW511.47 g/mol
LogP2.70
Rot. Bonds11

About 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111712754) has the molecular formula C19H34IN3O3S and a molecular weight of 511.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111712754
Molecular FormulaC19H34IN3O3S
Molecular Weight511.47 g/mol
Exact Mass511.14
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCC.I
InChIInChI=1S/C19H33N3O3S.HI/c1-4-6-16(11-12-23)13-21-19(20-5-2)22-14-17-7-9-18(10-8-17)15-26(3,24)25;/h7-10,16,23H,4-6,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyTYOMKWLORHMMSE-UHFFFAOYSA-N
XLogP2.70
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 52.70
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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100
N-[4-[[[ethylamino-[2-(2-hydroxyethyl)pentylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111712545
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111714459
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111711916
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111712336
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111712762
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111712285
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712920
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111712754) is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/Cc1ccc(CS(C)(=O)=O)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is TYOMKWLORHMMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S.HI/c1-4-6-16(11-12-23)13-21-19(20-5-2)22-14-17-7-9-18(10-8-17)15-26(3,24)25;/h7-10,16,23H,4-6,11-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 511.47 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111712754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).