(3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium

C34H35NO5 — CID 71658160

About (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium

(3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium (PubChem CID 71658160) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium.

Molecular Properties

• Compound Name: (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium
• PubChem CID: 71658160
• Molecular Formula: C34H35NO5
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.25
• IUPAC Name: (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium
• SMILES: [O-][N+]1=C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1
• InChI: InChI=1S/C34H35NO5/c36-35-21-31(37-23-27-13-5-1-6-14-27)33(39-25-29-17-9-3-10-18-29)34(40-26-30-19-11-4-12-20-30)32(22-35)38-24-28-15-7-2-8-16-28/h1-21,31-34H,22-26H2/t31-,32-,33-,34+/m0/s1
• InChIKey: KOSMBCSXJQTMNF-GZXHTMMISA-N
• XLogP: 5.92
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium?

The IUPAC name of (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium (CID 71658160) is (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium.

What is the SMILES notation for (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium?

The canonical SMILES for (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium is [O-][N+]1=C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1.

What is the InChIKey of (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium?

The InChIKey is KOSMBCSXJQTMNF-GZXHTMMISA-N. The full InChI is InChI=1S/C34H35NO5/c36-35-21-31(37-23-27-13-5-1-6-14-27)33(39-25-29-17-9-3-10-18-29)34(40-26-30-19-11-4-12-20-30)32(22-35)38-24-28-15-7-2-8-16-28/h1-21,31-34H,22-26H2/t31-,32-,33-,34+/m0/s1.

What are the key properties of (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium?

(3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium has a molecular weight of 537.66 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S,6S)-1-oxido-3,4,5,6-tetrakis(phenylmethoxy)-3,4,5,6-tetrahydro-2H-azepin-1-ium is sourced from PubChem (CID 71658160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).