[2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium

C28H39N2O3+ — CID 163759935

About [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium

[2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium (PubChem CID 163759935) has the molecular formula C28H39N2O3+ and a molecular weight of 451.63 g/mol. Its IUPAC name is [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium.

Molecular Properties

• Compound Name: [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium
• PubChem CID: 163759935
• Molecular Formula: C28H39N2O3+
• Molecular Weight: 451.63 g/mol
• Exact Mass: 451.30
• IUPAC Name: [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium
• SMILES: C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(C2C=CC=CC2)C2CCCCC2)o1
• InChI: InChI=1S/C28H39N2O3/c1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-29-27(33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3,5-7,10-11,13,17-18,21,23-24,31H,4,8-9,12,14-16,19-20,22H2,1-2H3/q+1/t23?,28-/m0/s1
• InChIKey: YNYOUBXPBGHUPH-WOKNPCPGSA-N
• XLogP: 5.62
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium?

The IUPAC name of [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium (CID 163759935) is [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium.

What is the SMILES notation for [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium?

The canonical SMILES for [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium is C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(C2C=CC=CC2)C2CCCCC2)o1.

What is the InChIKey of [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium?

The InChIKey is YNYOUBXPBGHUPH-WOKNPCPGSA-N. The full InChI is InChI=1S/C28H39N2O3/c1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-29-27(33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3,5-7,10-11,13,17-18,21,23-24,31H,4,8-9,12,14-16,19-20,22H2,1-2H3/q+1/t23?,28-/m0/s1.

What are the key properties of [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium?

[2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium has a molecular weight of 451.63 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(R)-cyclohexa-2,4-dien-1-yl-cyclohexyl-hydroxymethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium is sourced from PubChem (CID 163759935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).