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

C16H35IN4O2S — CID 111325143

IUPAC2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C16H34N4O2S.HI/c1-3-17-16(19-11-15-23(21,22)4-2)18-10-9-14-20-12-7-5-6-8-13-20;/h3-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyODIBWVMIMIIZQT-UHFFFAOYSA-N
MW474.45 g/mol
LogP1.86
Rot. Bonds9

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

2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111325143) has the molecular formula C16H35IN4O2S and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
PubChem CID111325143
Molecular FormulaC16H35IN4O2S
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C16H34N4O2S.HI/c1-3-17-16(19-11-15-23(21,22)4-2)18-10-9-14-20-12-7-5-6-8-13-20;/h3-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyODIBWVMIMIIZQT-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-3-(2-ethylsulfonylethyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417330
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415167
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-morpholin-4-ylethyl)guanidine
CID 111188233
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417055
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
3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111324711

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide (CID 111325143) is 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1)NCCS(=O)(=O)CC.I.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is ODIBWVMIMIIZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S.HI/c1-3-17-16(19-11-15-23(21,22)4-2)18-10-9-14-20-12-7-5-6-8-13-20;/h3-15H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide?
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)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 2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111325143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).