N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

C19H30IN3O2S — CID 111732656

IUPACN-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C19H29N3O2S.HI/c1-20-18(22-14-12-19(16-22)10-5-6-11-19)21-13-7-15-25(23,24)17-8-3-2-4-9-17;/h2-4,8-9H,5-7,10-16H2,1H3,(H,20,21);1H
InChIKeyVVOQMBGRPDZBKD-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.31
Rot. Bonds5

About N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide

N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (PubChem CID 111732656) has the molecular formula C19H30IN3O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
PubChem CID111732656
Molecular FormulaC19H30IN3O2S
Molecular Weight491.44 g/mol
Exact Mass491.11
IUPAC NameN-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)N1CCC2(CCCC2)C1.I
InChIInChI=1S/C19H29N3O2S.HI/c1-20-18(22-14-12-19(16-22)10-5-6-11-19)21-13-7-15-25(23,24)17-8-3-2-4-9-17;/h2-4,8-9H,5-7,10-16H2,1H3,(H,20,21);1H
InChIKeyVVOQMBGRPDZBKD-UHFFFAOYSA-N
XLogP3.31
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.31
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-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745077
N-(3-anilinopropyl)-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733061
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744947
N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733821
N-[3-(dimethylamino)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733640
N-[2-(benzenesulfonyl)ethyl]-N',3-dimethyl-3-propylpiperidine-1-carboximidamide
CID 109490656
N-butyl-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744345
N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167110
N'-methyl-N-[(4-sulfamoylphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732826
N'-methyl-N-(3-pyrazol-1-ylpropyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744761
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733388

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide (CID 111732656) is N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is C/N=C(\NCCCS(=O)(=O)c1ccccc1)N1CCC2(CCCC2)C1.I.
What is the InChIKey of N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
The InChIKey is VVOQMBGRPDZBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.HI/c1-20-18(22-14-12-19(16-22)10-5-6-11-19)21-13-7-15-25(23,24)17-8-3-2-4-9-17;/h2-4,8-9H,5-7,10-16H2,1H3,(H,20,21);1H.
What are the key properties of N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide?
N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111732656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).