23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene

C28H18N3+ — CID 170685441

About 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene

23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene (PubChem CID 170685441) has the molecular formula C28H18N3+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene.

Molecular Properties

• Compound Name: 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
• PubChem CID: 170685441
• Molecular Formula: C28H18N3+
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.15
• IUPAC Name: 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
• SMILES: [C-]#[N+]c1cccc2c1cc1c3c2cc[n+](C)c3c2c(C)ccc3c4ccccc4n1c32
• InChI: InChI=1S/C28H18N3/c1-16-11-12-20-18-7-4-5-10-23(18)31-24-15-21-17(8-6-9-22(21)29-2)19-13-14-30(3)28(26(19)24)25(16)27(20)31/h4-15H,1,3H3/q+1
• InChIKey: WUNPOIHMRDLLJC-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?

The IUPAC name of 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene (CID 170685441) is 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene.

What is the SMILES notation for 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?

The canonical SMILES for 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene is [C-]#[N+]c1cccc2c1cc1c3c2cc[n+](C)c3c2c(C)ccc3c4ccccc4n1c32.

What is the InChIKey of 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?

The InChIKey is WUNPOIHMRDLLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N3/c1-16-11-12-20-18-7-4-5-10-23(18)31-24-15-21-17(8-6-9-22(21)29-2)19-13-14-30(3)28(26(19)24)25(16)27(20)31/h4-15H,1,3H3/q+1.

What are the key properties of 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?

23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene has a molecular weight of 396.47 g/mol, XLogP of 6.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 23-isocyano-12,15-dimethyl-2-aza-15-azoniaheptacyclo[12.11.1.12,9.03,8.018,26.019,24.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 170685441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).