11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene

C47H65N2O2+ — CID 132566908

About 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene

11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene (PubChem CID 132566908) has the molecular formula C47H65N2O2+ and a molecular weight of 690.05 g/mol. Its IUPAC name is 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene.

Molecular Properties

• Compound Name: 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene
• PubChem CID: 132566908
• Molecular Formula: C47H65N2O2+
• Molecular Weight: 690.05 g/mol
• Exact Mass: 689.50
• IUPAC Name: 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene
• SMILES: CCCCCCCCCCCCOc1ccc(-c2n3c(c4[n+]2Cc2ccccc2-4)-c2ccccc2C3)cc1OCCCCCCCCCCCC
• InChI: InChI=1S/C47H65N2O2/c1-3-5-7-9-11-13-15-17-19-25-33-50-43-32-31-38(35-44(43)51-34-26-20-18-16-14-12-10-8-6-4-2)47-48-36-39-27-21-23-29-41(39)45(48)46-42-30-24-22-28-40(42)37-49(46)47/h21-24,27-32,35H,3-20,25-26,33-34,36-37H2,1-2H3/q+1
• InChIKey: WFCWCDSTUFLDHX-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 27.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.05
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene?

The IUPAC name of 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene (CID 132566908) is 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene.

What is the SMILES notation for 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene?

The canonical SMILES for 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene is CCCCCCCCCCCCOc1ccc(-c2n3c(c4[n+]2Cc2ccccc2-4)-c2ccccc2C3)cc1OCCCCCCCCCCCC.

What is the InChIKey of 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene?

The InChIKey is WFCWCDSTUFLDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65N2O2/c1-3-5-7-9-11-13-15-17-19-25-33-50-43-32-31-38(35-44(43)51-34-26-20-18-16-14-12-10-8-6-4-2)47-48-36-39-27-21-23-29-41(39)45(48)46-42-30-24-22-28-40(42)37-49(46)47/h21-24,27-32,35H,3-20,25-26,33-34,36-37H2,1-2H3/q+1.

What are the key properties of 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene?

11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene has a molecular weight of 690.05 g/mol, XLogP of 13.10, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,4-didodecoxyphenyl)-12-aza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3,5,7,10,14,16,18-octaene is sourced from PubChem (CID 132566908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).