5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium

C24H29ClNO+ — CID 123878041

About 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium

5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 123878041) has the molecular formula C24H29ClNO+ and a molecular weight of 382.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium
• PubChem CID: 123878041
• Molecular Formula: C24H29ClNO+
• Molecular Weight: 382.96 g/mol
• Exact Mass: 382.19
• IUPAC Name: 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium
• SMILES: Cc1cccc(C2CC(C)C3=[N+](C(C(C)C)CO3)C2c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C24H29ClNO/c1-15(2)22-14-27-24-17(4)13-21(19-7-5-6-16(3)12-19)23(26(22)24)18-8-10-20(25)11-9-18/h5-12,15,17,21-23H,13-14H2,1-4H3/q+1
• InChIKey: YGHAUZKNAXGIPV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 12.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.96
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium?

The IUPAC name of 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 123878041) is 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium.

What is the SMILES notation for 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium?

The canonical SMILES for 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium is Cc1cccc(C2CC(C)C3=[N+](C(C(C)C)CO3)C2c2ccc(Cl)cc2)c1.

What is the InChIKey of 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium?

The InChIKey is YGHAUZKNAXGIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClNO/c1-15(2)22-14-27-24-17(4)13-21(19-7-5-6-16(3)12-19)23(26(22)24)18-8-10-20(25)11-9-18/h5-12,15,17,21-23H,13-14H2,1-4H3/q+1.

What are the key properties of 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium?

5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 382.96 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-8-methyl-6-(3-methylphenyl)-3-propan-2-yl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 123878041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).