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

C27H29NO4 — CID 134924179

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

N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 134924179) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

• Compound Name: N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
• PubChem CID: 134924179
• Molecular Formula: C27H29NO4
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.21
• IUPAC Name: N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide
• SMILES: CC1(C)O[C@@H](/C=[N+](\[O-])C(c2ccccc2)c2ccccc2)[C@H](COCc2ccccc2)O1
• InChI: InChI=1S/C27H29NO4/c1-27(2)31-24(25(32-27)20-30-19-21-12-6-3-7-13-21)18-28(29)26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,24-26H,19-20H2,1-2H3/b28-18-/t24-,25-/m0/s1
• InChIKey: ADJABUJWMGCNHO-FCVDQPQHSA-N
• XLogP: 5.09
• TPSA: 53.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide?

The IUPAC name of N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide (CID 134924179) is N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide.

What is the SMILES notation for N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide?

The canonical SMILES for N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide is CC1(C)O[C@@H](/C=[N+](\[O-])C(c2ccccc2)c2ccccc2)[C@H](COCc2ccccc2)O1.

What is the InChIKey of N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide?

The InChIKey is ADJABUJWMGCNHO-FCVDQPQHSA-N. The full InChI is InChI=1S/C27H29NO4/c1-27(2)31-24(25(32-27)20-30-19-21-12-6-3-7-13-21)18-28(29)26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,24-26H,19-20H2,1-2H3/b28-18-/t24-,25-/m0/s1.

What are the key properties of N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide?

N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 431.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 134924179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).