(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

C26H30Cl2NO+ — CID 58573700

About (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 58573700) has the molecular formula C26H30Cl2NO+ and a molecular weight of 443.44 g/mol. Its IUPAC name is (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

• Compound Name: (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
• PubChem CID: 58573700
• Molecular Formula: C26H30Cl2NO+
• Molecular Weight: 443.44 g/mol
• Exact Mass: 442.17
• IUPAC Name: (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
• SMILES: C=CC[C@@]1(CC)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC
• InChI: InChI=1S/C26H30Cl2NO/c1-4-14-26(6-3)16-23(19-8-7-9-21(28)15-19)24(18-10-12-20(27)13-11-18)29-22(5-2)17-30-25(26)29/h4,7-13,15,22-24H,1,5-6,14,16-17H2,2-3H3/q+1/t22-,23+,24+,26-/m0/s1
• InChIKey: OEYVULHATUUXFP-WSKLTFMVSA-N
• XLogP: 7.41
• TPSA: 12.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.44
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?

The IUPAC name of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 58573700) is (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.

What is the SMILES notation for (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?

The canonical SMILES for (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is C=CC[C@@]1(CC)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.

What is the InChIKey of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?

The InChIKey is OEYVULHATUUXFP-WSKLTFMVSA-N. The full InChI is InChI=1S/C26H30Cl2NO/c1-4-14-26(6-3)16-23(19-8-7-9-21(28)15-19)24(18-10-12-20(27)13-11-18)29-22(5-2)17-30-25(26)29/h4,7-13,15,22-24H,1,5-6,14,16-17H2,2-3H3/q+1/t22-,23+,24+,26-/m0/s1.

What are the key properties of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?

(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 443.44 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3,8-diethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 58573700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).