N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

C18H25NO5 — CID 10925711

IUPACN-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H](/C=[N+](\[O-])Cc2ccccc2)O1
InChIInChI=1S/C18H25NO5/c1-17(2)21-12-15(23-17)16-14(22-18(3,4)24-16)11-19(20)10-13-8-6-5-7-9-13/h5-9,11,14-16H,10,12H2,1-4H3/b19-11-/t14-,15-,16+/m1/s1
InChIKeyYMEVXPUVIJDNKY-KEQFAQKUSA-N
MW335.40 g/mol
LogP2.44
Rot. Bonds4

About N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 10925711) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
PubChem CID10925711
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC NameN-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H](/C=[N+](\[O-])Cc2ccccc2)O1
InChIInChI=1S/C18H25NO5/c1-17(2)21-12-15(23-17)16-14(22-18(3,4)24-16)11-19(20)10-13-8-6-5-7-9-13/h5-9,11,14-16H,10,12H2,1-4H3/b19-11-/t14-,15-,16+/m1/s1
InChIKeyYMEVXPUVIJDNKY-KEQFAQKUSA-N
XLogP2.44
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 42642786
N-benzhydryl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 14065529
(S,Z)-N-((2,2-dimethyl-1,3-dioxolan-4-yl)methylene)-1-phenylmethanamine oxide
CID 2753972
(Z)-N-Benzyl-1-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-YL)methanimine oxide
CID 10801381
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 11368337
N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
CID 9998318
1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10244692
N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10339695
N-benzyl-1-(oxolan-2-yl)methanimine oxide
CID 10398033
N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10945271
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 10976959
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 11195349

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (CID 10925711) is N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is CC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H](/C=[N+](\[O-])Cc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The InChIKey is YMEVXPUVIJDNKY-KEQFAQKUSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2)21-12-15(23-17)16-14(22-18(3,4)24-16)11-19(20)10-13-8-6-5-7-9-13/h5-9,11,14-16H,10,12H2,1-4H3/b19-11-/t14-,15-,16+/m1/s1.
What are the key properties of N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 335.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 10925711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).