2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C12H26IN3O4S — CID 111510651

IUPAC2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCC1CCCO1.I
InChIInChI=1S/C12H25N3O4S.HI/c1-13-12(15-10-11-4-3-6-19-11)14-5-7-18-8-9-20(2,16)17;/h11H,3-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyVIOKPDNJXMKYAJ-UHFFFAOYSA-N
MW435.33 g/mol
LogP0.01
Rot. Bonds8

About 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111510651) has the molecular formula C12H26IN3O4S and a molecular weight of 435.33 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111510651
Molecular FormulaC12H26IN3O4S
Molecular Weight435.33 g/mol
Exact Mass435.07
IUPAC Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCC1CCCO1.I
InChIInChI=1S/C12H25N3O4S.HI/c1-13-12(15-10-11-4-3-6-19-11)14-5-7-18-8-9-20(2,16)17;/h11H,3-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyVIOKPDNJXMKYAJ-UHFFFAOYSA-N
XLogP0.01
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
2-methyl-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111137582
1-cyclohexyl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111493143
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833136
N-[2-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111138286
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111614044
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519250
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
2-methyl-1-(oxolan-2-ylmethyl)-3-pent-3-enylguanidine;hydroiodide
CID 111587832

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111510651) is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is VIOKPDNJXMKYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S.HI/c1-13-12(15-10-11-4-3-6-19-11)14-5-7-18-8-9-20(2,16)17;/h11H,3-10H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 435.33 g/mol, XLogP of 0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111510651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).