3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene

C31H25N2+ — CID 170230857

About 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene

3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene (PubChem CID 170230857) has the molecular formula C31H25N2+ and a molecular weight of 425.56 g/mol. Its IUPAC name is 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
• PubChem CID: 170230857
• Molecular Formula: C31H25N2+
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.20
• IUPAC Name: 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
• SMILES: Cc1cc(C)c2c(c1C)c1c3c(cc[n+]1C)cc(-c1ccccc1)c1c4ccccc4n2c13
• InChI: InChI=1S/C31H25N2/c1-18-16-19(2)29-26(20(18)3)30-27-22(14-15-32(30)4)17-24(21-10-6-5-7-11-21)28-23-12-8-9-13-25(23)33(29)31(27)28/h5-17H,1-4H3/q+1
• InChIKey: YPECEVBJKMLXRP-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?

The IUPAC name of 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene (CID 170230857) is 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene.

What is the SMILES notation for 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?

The canonical SMILES for 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene is Cc1cc(C)c2c(c1C)c1c3c(cc[n+]1C)cc(-c1ccccc1)c1c4ccccc4n2c13.

What is the InChIKey of 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?

The InChIKey is YPECEVBJKMLXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N2/c1-18-16-19(2)29-26(20(18)3)30-27-22(14-15-32(30)4)17-24(21-10-6-5-7-11-21)28-23-12-8-9-13-25(23)33(29)31(27)28/h5-17H,1-4H3/q+1.

What are the key properties of 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?

3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene has a molecular weight of 425.56 g/mol, XLogP of 7.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6,9-tetramethyl-14-phenyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 170230857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).