N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

C21H24N2O4 — CID 10959557

IUPACN-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)O[C@@H](/C=[N+](\[O-])Cc2ccccc2)[C@H](/C=[N+](\[O-])Cc2ccccc2)O1
InChIInChI=1S/C21H24N2O4/c1-21(2)26-19(15-22(24)13-17-9-5-3-6-10-17)20(27-21)16-23(25)14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3/b22-15-,23-16-/t19-,20-/m0/s1
InChIKeyUPMNNLZPQNTWPD-UAHCAFNRSA-N
MW368.43 g/mol
LogP3.07
Rot. Bonds6

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

N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 10959557) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
PubChem CID10959557
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)O[C@@H](/C=[N+](\[O-])Cc2ccccc2)[C@H](/C=[N+](\[O-])Cc2ccccc2)O1
InChIInChI=1S/C21H24N2O4/c1-21(2)26-19(15-22(24)13-17-9-5-3-6-10-17)20(27-21)16-23(25)14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3/b22-15-,23-16-/t19-,20-/m0/s1
InChIKeyUPMNNLZPQNTWPD-UAHCAFNRSA-N
XLogP3.07
TPSA70.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide
CID 11314481
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 42642786
1-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10690987
N-benzyl-1-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanimine oxide
CID 23247050
N-benzyl-1-[(3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
CID 2753975
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
CID 91478787
N-benzyl-1-[4-[(E)-[benzyl(oxido)azaniumylidene]methyl]phenyl]methanimine oxide
CID 139236481
1-[(2R,3S,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-N-benzylmethanimine oxide
CID 23247049
1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
CID 10879557
N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 11067094
(E)-3-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-en-1-ol
CID 11483592

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (CID 10959557) is N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is CC1(C)O[C@@H](/C=[N+](\[O-])Cc2ccccc2)[C@H](/C=[N+](\[O-])Cc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The InChIKey is UPMNNLZPQNTWPD-UAHCAFNRSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(2)26-19(15-22(24)13-17-9-5-3-6-10-17)20(27-21)16-23(25)14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3/b22-15-,23-16-/t19-,20-/m0/s1.
What are the key properties of N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 368.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 10959557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).