4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

C24H17N4+ — CID 170684884

About 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (PubChem CID 170684884) has the molecular formula C24H17N4+ and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• PubChem CID: 170684884
• Molecular Formula: C24H17N4+
• Molecular Weight: 361.43 g/mol
• Exact Mass: 361.14
• IUPAC Name: 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• SMILES: [C-]#[N+]c1ccc2c3nc[n+](C)c4c5c(C)c(C)cc6cccc(c65)n(c2c1)c34
• InChI: InChI=1S/C24H17N4/c1-13-10-15-6-5-7-18-21(15)20(14(13)2)23-24-22(26-12-27(23)4)17-9-8-16(25-3)11-19(17)28(18)24/h5-12H,1-2,4H3/q+1
• InChIKey: JGDSUWDKBYDXTE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 25.54 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.43
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The IUPAC name of 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (CID 170684884) is 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

What is the SMILES notation for 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The canonical SMILES for 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is [C-]#[N+]c1ccc2c3nc[n+](C)c4c5c(C)c(C)cc6cccc(c65)n(c2c1)c34.

What is the InChIKey of 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The InChIKey is JGDSUWDKBYDXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N4/c1-13-10-15-6-5-7-18-21(15)20(14(13)2)23-24-22(26-12-27(23)4)17-9-8-16(25-3)11-19(17)28(18)24/h5-12H,1-2,4H3/q+1.

What are the key properties of 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene has a molecular weight of 361.43 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-11,14,15-trimethyl-1,9-diaza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is sourced from PubChem (CID 170684884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).