3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C18H31IN4O3S — CID 109382331

IUPAC3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)N(C)CC1CCOC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-14-5-6-15(2)17(11-14)26(23,24)21-9-8-20-18(19-3)22(4)12-16-7-10-25-13-16;/h5-6,11,16,21H,7-10,12-13H2,1-4H3,(H,19,20);1H
InChIKeyXXYIRKYKDFFYID-UHFFFAOYSA-N
MW510.44 g/mol
LogP1.74
Rot. Bonds7

About 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382331) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382331
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC Name3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)N(C)CC1CCOC1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-14-5-6-15(2)17(11-14)26(23,24)21-9-8-20-18(19-3)22(4)12-16-7-10-25-13-16;/h5-6,11,16,21H,7-10,12-13H2,1-4H3,(H,19,20);1H
InChIKeyXXYIRKYKDFFYID-UHFFFAOYSA-N
XLogP1.74
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 51.74
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

3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385947
3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385892
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386014

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382331) is 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is XXYIRKYKDFFYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-14-5-6-15(2)17(11-14)26(23,24)21-9-8-20-18(19-3)22(4)12-16-7-10-25-13-16;/h5-6,11,16,21H,7-10,12-13H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).