N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride

C22H28ClN3O2 — CID 46914968

IUPACN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride
SMILESCC(C)(C)[C@@H](CO)NC(=O)Cn1cc[n+](Cc2cccc3ccccc23)c1.[Cl-]
InChIInChI=1S/C22H27N3O2.ClH/c1-22(2,3)20(15-26)23-21(27)14-25-12-11-24(16-25)13-18-9-6-8-17-7-4-5-10-19(17)18;/h4-12,16,20,26H,13-15H2,1-3H3;1H/t20-;/m1./s1
InChIKeyZPSVQJXVKPNZJD-VEIFNGETSA-N
MW401.94 g/mol
LogP-0.50
Rot. Bonds6

About N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride

N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride (PubChem CID 46914968) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride
PubChem CID46914968
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride
SMILESCC(C)(C)[C@@H](CO)NC(=O)Cn1cc[n+](Cc2cccc3ccccc23)c1.[Cl-]
InChIInChI=1S/C22H27N3O2.ClH/c1-22(2,3)20(15-26)23-21(27)14-25-12-11-24(16-25)13-18-9-6-8-17-7-4-5-10-19(17)18;/h4-12,16,20,26H,13-15H2,1-3H3;1H/t20-;/m1./s1
InChIKeyZPSVQJXVKPNZJD-VEIFNGETSA-N
XLogP-0.50
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 46914812
N-(1-hydroxy-3-methylbutan-2-yl)-2-naphthalen-1-ylacetamide
CID 79252551
1-[(1R)-1-naphthalen-1-ylethyl]-3-[[2-[[3-[(1R)-1-naphthalen-1-ylethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium
CID 101432409
2-(2-diphenylphosphanylphenyl)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]acetamide
CID 135077215
2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid
CID 19928713
(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-(2-hydroxyphenyl)acetamide
CID 106355515
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
4,4-dimethyl-1-naphthalen-1-ylpentan-2-one
CID 61055866
2,2-dimethyl-3-naphthalen-1-ylpropanamide
CID 90911277
4-butan-2-yl-1-(naphthalen-1-ylmethyl)pyridin-1-ium
CID 155629331
[4-[[3-[[2-[[3-[[4-(hydroxymethyl)phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methanol dibromide
CID 159156361

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride?
The IUPAC name of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride (CID 46914968) is N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride?
The canonical SMILES for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride is CC(C)(C)[C@@H](CO)NC(=O)Cn1cc[n+](Cc2cccc3ccccc23)c1.[Cl-].
What is the InChIKey of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride?
The InChIKey is ZPSVQJXVKPNZJD-VEIFNGETSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-22(2,3)20(15-26)23-21(27)14-25-12-11-24(16-25)13-18-9-6-8-17-7-4-5-10-19(17)18;/h4-12,16,20,26H,13-15H2,1-3H3;1H/t20-;/m1./s1.
What are the key properties of N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride?
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride has a molecular weight of 401.94 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]acetamide chloride is sourced from PubChem (CID 46914968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).