2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium

C26H35N2O4+ — CID 22894176

IUPAC2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium
SMILESCCCCC(C[NH2+]OCc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1Cc1ccccc1
InChIInChI=1S/C26H34N2O4/c1-4-5-16-22(18-27-31-19-21-14-10-7-11-15-21)24(29)28-23(26(2,3)32-25(28)30)17-20-12-8-6-9-13-20/h6-15,22-23,27H,4-5,16-19H2,1-3H3/p+1
InChIKeyOMDYRGGDKHFEGQ-UHFFFAOYSA-O
MW439.58 g/mol
LogP3.86
Rot. Bonds11

About 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium

2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium (PubChem CID 22894176) has the molecular formula C26H35N2O4+ and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium.

Molecular Properties

Compound Name2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium
PubChem CID22894176
Molecular FormulaC26H35N2O4+
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium
SMILESCCCCC(C[NH2+]OCc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1Cc1ccccc1
InChIInChI=1S/C26H34N2O4/c1-4-5-16-22(18-27-31-19-21-14-10-7-11-15-21)24(29)28-23(26(2,3)32-25(28)30)17-20-12-8-6-9-13-20/h6-15,22-23,27H,4-5,16-19H2,1-3H3/p+1
InChIKeyOMDYRGGDKHFEGQ-UHFFFAOYSA-O
XLogP3.86
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(4S)-4-benzyl-3-[(2S)-2-hydroxy-4-phenoxybutanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102222881
(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11594357
(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 154719500
(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10019529
benzyl 2-butylhexanoate
CID 175287311
(4S)-4-benzyl-3-[(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102217319
(4S)-4-benzyl-3-[(2S,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-tris(phenylmethoxy)hexanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102217320
tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10361929
(4S)-4-benzyl-3-tert-butyl-5,5-dimethyl-1,3-oxazolidin-2-one
CID 176760746
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911573

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium?
The IUPAC name of 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium (CID 22894176) is 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium.
What is the SMILES notation for 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium?
The canonical SMILES for 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium is CCCCC(C[NH2+]OCc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium?
The InChIKey is OMDYRGGDKHFEGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34N2O4/c1-4-5-16-22(18-27-31-19-21-14-10-7-11-15-21)24(29)28-23(26(2,3)32-25(28)30)17-20-12-8-6-9-13-20/h6-15,22-23,27H,4-5,16-19H2,1-3H3/p+1.
What are the key properties of 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium?
2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium has a molecular weight of 439.58 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium is sourced from PubChem (CID 22894176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).