14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene

C27H22N3+ — CID 169015294

About 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene

14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene (PubChem CID 169015294) has the molecular formula C27H22N3+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene.

Molecular Properties

• Compound Name: 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene
• PubChem CID: 169015294
• Molecular Formula: C27H22N3+
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.18
• IUPAC Name: 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene
• SMILES: [C-]#[N+]c1cc2cc[n+](C)c3c4c(C)c(C)cc(C)c4n4c5cc(C)ccc5c1c4c23
• InChI: InChI=1S/C27H22N3/c1-14-7-8-19-21(11-14)30-25-16(3)12-15(2)17(4)22(25)26-23-18(9-10-29(26)6)13-20(28-5)24(19)27(23)30/h7-13H,1-4,6H3/q+1
• InChIKey: WAHHKTYDUJLAFQ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	6.60
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 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene?

The IUPAC name of 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene (CID 169015294) is 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene.

What is the SMILES notation for 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene?

The canonical SMILES for 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene is [C-]#[N+]c1cc2cc[n+](C)c3c4c(C)c(C)cc(C)c4n4c5cc(C)ccc5c1c4c23.

What is the InChIKey of 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene?

The InChIKey is WAHHKTYDUJLAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N3/c1-14-7-8-19-21(11-14)30-25-16(3)12-15(2)17(4)22(25)26-23-18(9-10-29(26)6)13-20(28-5)24(19)27(23)30/h7-13H,1-4,6H3/q+1.

What are the key properties of 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene?

14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene has a molecular weight of 388.49 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-isocyano-3,5,6,9,19-pentamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16(21),17,19,22-undecaene is sourced from PubChem (CID 169015294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).