7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol

C16H28N3O3S+ — CID 153484864

IUPAC7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol
SMILESCC(C)C1CC2(CCN(S(=O)(=O)C3=[N+](C)C(C)N=C3)CC2)C1O
InChIInChI=1S/C16H28N3O3S/c1-11(2)13-9-16(15(13)20)5-7-19(8-6-16)23(21,22)14-10-17-12(3)18(14)4/h10-13,15,20H,5-9H2,1-4H3/q+1
InChIKeyDALSUKDJRLKGJU-UHFFFAOYSA-N
MW342.49 g/mol
LogP0.91
Rot. Bonds2

About 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol

7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol (PubChem CID 153484864) has the molecular formula C16H28N3O3S+ and a molecular weight of 342.49 g/mol. Its IUPAC name is 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol.

Molecular Properties

Compound Name7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol
PubChem CID153484864
Molecular FormulaC16H28N3O3S+
Molecular Weight342.49 g/mol
Exact Mass342.18
IUPAC Name7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol
SMILESCC(C)C1CC2(CCN(S(=O)(=O)C3=[N+](C)C(C)N=C3)CC2)C1O
InChIInChI=1S/C16H28N3O3S/c1-11(2)13-9-16(15(13)20)5-7-19(8-6-16)23(21,22)14-10-17-12(3)18(14)4/h10-13,15,20H,5-9H2,1-4H3/q+1
InChIKeyDALSUKDJRLKGJU-UHFFFAOYSA-N
XLogP0.91
TPSA72.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-7-propan-2-ylsulfonyl-7-azaspiro[3.5]nonan-3-ol
CID 137386996
6-(3,5-dimethylthiophen-2-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 154742968
6-(2-cyclobutylpyrazol-3-yl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 146109220
6-(2-chloro-5-fluorophenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 166237221
6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxamide
CID 151058381
4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 62936223
6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136510
4,4-difluoro-1-(4-propan-2-ylphenyl)sulfonylpiperidine
CID 178050421
2-(4-morpholin-4-ylsulfonylphenyl)propanoic acid
CID 57373716
methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 129479758
2-methoxyethyl 4-hydroxy-3-propan-2-yl-8-azaspiro[4.5]decane-8-carboxylate
CID 137387494
2,2-difluoroethyl 4-hydroxy-3-propan-2-yl-8-azaspiro[4.5]decane-8-carboxylate
CID 142510432

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol?
The IUPAC name of 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol (CID 153484864) is 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol.
What is the SMILES notation for 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol?
The canonical SMILES for 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol is CC(C)C1CC2(CCN(S(=O)(=O)C3=[N+](C)C(C)N=C3)CC2)C1O.
What is the InChIKey of 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol?
The InChIKey is DALSUKDJRLKGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N3O3S/c1-11(2)13-9-16(15(13)20)5-7-19(8-6-16)23(21,22)14-10-17-12(3)18(14)4/h10-13,15,20H,5-9H2,1-4H3/q+1.
What are the key properties of 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol?
7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol has a molecular weight of 342.49 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-dimethyl-2H-imidazol-3-ium-4-yl)sulfonyl]-2-propan-2-yl-7-azaspiro[3.5]nonan-3-ol is sourced from PubChem (CID 153484864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).