1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C9H22IN3O3S — CID 110974576

IUPAC1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCCS(C)(=O)=O.I
InChIInChI=1S/C9H21N3O3S.HI/c1-10-9(11-5-4-7-15-2)12-6-8-16(3,13)14;/h4-8H2,1-3H3,(H2,10,11,12);1H
InChIKeyVDITVDCZTXYTGX-UHFFFAOYSA-N
MW379.26 g/mol
LogP-0.15
Rot. Bonds7

About 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 110974576) has the molecular formula C9H22IN3O3S and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID110974576
Molecular FormulaC9H22IN3O3S
Molecular Weight379.26 g/mol
Exact Mass379.04
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCCS(C)(=O)=O.I
InChIInChI=1S/C9H21N3O3S.HI/c1-10-9(11-5-4-7-15-2)12-6-8-16(3,13)14;/h4-8H2,1-3H3,(H2,10,11,12);1H
InChIKeyVDITVDCZTXYTGX-UHFFFAOYSA-N
XLogP-0.15
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 5-0.15
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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111405045
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519250
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
1-(2-ethoxyethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111896585
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111605164
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406998
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 110974576) is 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is C/N=C(\NCCCOC)NCCS(C)(=O)=O.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is VDITVDCZTXYTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O3S.HI/c1-10-9(11-5-4-7-15-2)12-6-8-16(3,13)14;/h4-8H2,1-3H3,(H2,10,11,12);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 379.26 g/mol, XLogP of -0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110974576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).