[2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium

C29H31N4O4+ — CID 160578981

About [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium

[2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium (PubChem CID 160578981) has the molecular formula C29H31N4O4+ and a molecular weight of 499.59 g/mol. Its IUPAC name is [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium.

Molecular Properties

• Compound Name: [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium
• PubChem CID: 160578981
• Molecular Formula: C29H31N4O4+
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.23
• IUPAC Name: [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium
• SMILES: CCCCOc1ccc(C2=N[C@@](Cc3ccccc3CN=[N+]=N)(C(=O)OC)[C@@H](c3ccccc3)O2)cc1
• InChI: InChI=1S/C29H31N4O4/c1-3-4-18-36-25-16-14-22(15-17-25)27-32-29(28(34)35-2,26(37-27)21-10-6-5-7-11-21)19-23-12-8-9-13-24(23)20-31-33-30/h5-17,26,30H,3-4,18-20H2,1-2H3/q+1/t26-,29-/m1/s1
• InChIKey: WIONZACYIJGUQE-GGXMVOPNSA-N
• XLogP: 5.59
• TPSA: 107.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium?

The IUPAC name of [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium (CID 160578981) is [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium.

What is the SMILES notation for [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium?

The canonical SMILES for [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium is CCCCOc1ccc(C2=N[C@@](Cc3ccccc3CN=[N+]=N)(C(=O)OC)[C@@H](c3ccccc3)O2)cc1.

What is the InChIKey of [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium?

The InChIKey is WIONZACYIJGUQE-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H31N4O4/c1-3-4-18-36-25-16-14-22(15-17-25)27-32-29(28(34)35-2,26(37-27)21-10-6-5-7-11-21)19-23-12-8-9-13-24(23)20-31-33-30/h5-17,26,30H,3-4,18-20H2,1-2H3/q+1/t26-,29-/m1/s1.

What are the key properties of [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium?

[2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium has a molecular weight of 499.59 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R,5R)-2-(4-butoxyphenyl)-4-methoxycarbonyl-5-phenyl-5H-1,3-oxazol-4-yl]methyl]phenyl]methylimino-iminoazanium is sourced from PubChem (CID 160578981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).