12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene

C27H20NO4+ — CID 58064966

About 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene

12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene (PubChem CID 58064966) has the molecular formula C27H20NO4+ and a molecular weight of 422.46 g/mol. Its IUPAC name is 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene.

Molecular Properties

• Compound Name: 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene
• PubChem CID: 58064966
• Molecular Formula: C27H20NO4+
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.14
• IUPAC Name: 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene
• SMILES: C[n+]1cc2c3c(ccc2c2c(Cc4ccccc4)cc4cc5c(cc4c21)OCO5)OCO3
• InChI: InChI=1S/C27H20NO4/c1-28-13-21-19(7-8-22-27(21)32-15-29-22)25-18(9-16-5-3-2-4-6-16)10-17-11-23-24(31-14-30-23)12-20(17)26(25)28/h2-8,10-13H,9,14-15H2,1H3/q+1
• InChIKey: OFTVOIXCBUNLCF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene?

The IUPAC name of 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene (CID 58064966) is 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene.

What is the SMILES notation for 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene?

The canonical SMILES for 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene is C[n+]1cc2c3c(ccc2c2c(Cc4ccccc4)cc4cc5c(cc4c21)OCO5)OCO3.

What is the InChIKey of 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene?

The InChIKey is OFTVOIXCBUNLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO4/c1-28-13-21-19(7-8-22-27(21)32-15-29-22)25-18(9-16-5-3-2-4-6-16)10-17-11-23-24(31-14-30-23)12-20(17)26(25)28/h2-8,10-13H,9,14-15H2,1H3/q+1.

What are the key properties of 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene?

12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene has a molecular weight of 422.46 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene is sourced from PubChem (CID 58064966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).