N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C15H30IN3O2S — CID 111732442

IUPACN-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C15H29N3O2S.HI/c1-3-16-14(17-10-6-12-21(2,19)20)18-11-9-15(13-18)7-4-5-8-15;/h3-13H2,1-2H3,(H,16,17);1H
InChIKeyDVPLPIWRECNAPL-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.27
Rot. Bonds5

About N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111732442) has the molecular formula C15H30IN3O2S and a molecular weight of 443.40 g/mol. Its IUPAC name is N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111732442
Molecular FormulaC15H30IN3O2S
Molecular Weight443.40 g/mol
Exact Mass443.11
IUPAC NameN-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C15H29N3O2S.HI/c1-3-16-14(17-10-6-12-21(2,19)20)18-11-9-15(13-18)7-4-5-8-15;/h3-13H2,1-2H3,(H,16,17);1H
InChIKeyDVPLPIWRECNAPL-UHFFFAOYSA-N
XLogP2.27
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744491
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733871
N-ethyl-N'-(2-sulfamoylethyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733686
methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111733546
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745286
N'-(4-ethoxybutyl)-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733162
N,N'-diethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745157
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745007
N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733102
N'-(2-butoxyethyl)-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733854
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744525

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111732442) is N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is CCN/C(=N\CCCS(C)(=O)=O)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is DVPLPIWRECNAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S.HI/c1-3-16-14(17-10-6-12-21(2,19)20)18-11-9-15(13-18)7-4-5-8-15;/h3-13H2,1-2H3,(H,16,17);1H.
What are the key properties of N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 443.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3-methylsulfonylpropyl)-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111732442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).