10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione

C36H43Br2NO3 — CID 134309584

About 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione

10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione (PubChem CID 134309584) has the molecular formula C36H43Br2NO3 and a molecular weight of 697.55 g/mol. Its IUPAC name is 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione.

Molecular Properties

• Compound Name: 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
• PubChem CID: 134309584
• Molecular Formula: C36H43Br2NO3
• Molecular Weight: 697.55 g/mol
• Exact Mass: 695.16
• IUPAC Name: 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
• SMILES: CCCCCCCCCCCCCCCCCCn1c(=O)c2cc(Br)c3oc4ccccc4c4c(Br)cc(c1=O)c2c34
• InChI: InChI=1S/C36H43Br2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-39-35(40)26-23-28(37)32-25-20-17-18-21-30(25)42-34-29(38)24-27(36(39)41)31(26)33(32)34/h17-18,20-21,23-24H,2-16,19,22H2,1H3
• InChIKey: MXPZOIHFBXSMPS-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 52.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.55
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione?

The IUPAC name of 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione (CID 134309584) is 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione.

What is the SMILES notation for 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione?

The canonical SMILES for 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione is CCCCCCCCCCCCCCCCCCn1c(=O)c2cc(Br)c3oc4ccccc4c4c(Br)cc(c1=O)c2c34.

What is the InChIKey of 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione?

The InChIKey is MXPZOIHFBXSMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43Br2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-39-35(40)26-23-28(37)32-25-20-17-18-21-30(25)42-34-29(38)24-27(36(39)41)31(26)33(32)34/h17-18,20-21,23-24H,2-16,19,22H2,1H3.

What are the key properties of 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione?

10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione has a molecular weight of 697.55 g/mol, XLogP of 11.64, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione is sourced from PubChem (CID 134309584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).