[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene

C37H49N3O2 — CID 102525799

About [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene

[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene (PubChem CID 102525799) has the molecular formula C37H49N3O2 and a molecular weight of 567.82 g/mol. Its IUPAC name is [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene.

Molecular Properties

• Compound Name: [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene
• PubChem CID: 102525799
• Molecular Formula: C37H49N3O2
• Molecular Weight: 567.82 g/mol
• Exact Mass: 567.38
• IUPAC Name: [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene
• SMILES: CCCCCCCCCCC/C=C\C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](N=[N+]=[N-])c1ccccc1
• InChI: InChI=1S/C37H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-35(41-30-32-23-16-13-17-24-32)37(42-31-33-25-18-14-19-26-33)36(39-40-38)34-27-20-15-21-28-34/h12-28,35-37H,2-11,29-31H2,1H3/b22-12-/t35-,36+,37-/m1/s1
• InChIKey: KVBPMUFZCUZPIS-VUPPQVIESA-N
• XLogP: 11.08
• TPSA: 67.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.82
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene?

The IUPAC name of [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene (CID 102525799) is [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene.

What is the SMILES notation for [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene?

The canonical SMILES for [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene is CCCCCCCCCCC/C=C\C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](N=[N+]=[N-])c1ccccc1.

What is the InChIKey of [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene?

The InChIKey is KVBPMUFZCUZPIS-VUPPQVIESA-N. The full InChI is InChI=1S/C37H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-35(41-30-32-23-16-13-17-24-32)37(42-31-33-25-18-14-19-26-33)36(39-40-38)34-27-20-15-21-28-34/h12-28,35-37H,2-11,29-31H2,1H3/b22-12-/t35-,36+,37-/m1/s1.

What are the key properties of [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene?

[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene has a molecular weight of 567.82 g/mol, XLogP of 11.08, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene is sourced from PubChem (CID 102525799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).