1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

C16H35IN4O2S — CID 111324983

IUPAC1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCCN1CCCCCC1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-3-17-16(19-11-9-15-23(2,21)22)18-10-8-14-20-12-6-4-5-7-13-20;/h3-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyCCLHPUGLEYPEFK-UHFFFAOYSA-N
MW474.45 g/mol
LogP1.86
Rot. Bonds9

About 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111324983) has the molecular formula C16H35IN4O2S and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111324983
Molecular FormulaC16H35IN4O2S
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCCN1CCCCCC1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-3-17-16(19-11-9-15-23(2,21)22)18-10-8-14-20-12-6-4-5-7-13-20;/h3-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyCCLHPUGLEYPEFK-UHFFFAOYSA-N
XLogP1.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 51.86
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-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415167
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417330
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111324671
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417055
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111402186

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 111324983) is 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCS(C)(=O)=O)NCCCN1CCCCCC1.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is CCLHPUGLEYPEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S.HI/c1-3-17-16(19-11-9-15-23(2,21)22)18-10-8-14-20-12-6-4-5-7-13-20;/h3-15H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 474.45 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111324983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).