19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C34H30N3+ — CID 170685361

About 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170685361) has the molecular formula C34H30N3+ and a molecular weight of 480.64 g/mol. Its IUPAC name is 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170685361
• Molecular Formula: C34H30N3+
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.24
• IUPAC Name: 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: [C-]#[N+]c1cccc2c3ccc(C)c4c3n(c3cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c4c53)c12
• InChI: InChI=1S/C34H30N3/c1-19-7-8-26-25-5-4-6-27(35-2)31(25)37-28-15-24(34-16-20-11-21(17-34)13-22(12-20)18-34)14-23-9-10-36(3)33(30(23)28)29(19)32(26)37/h4-10,14-15,20-22H,11-13,16-18H2,1,3H3/q+1
• InChIKey: POFJKNZPHHMCKN-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	8.14
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 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170685361) is 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is [C-]#[N+]c1cccc2c3ccc(C)c4c3n(c3cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c4c53)c12.

What is the InChIKey of 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is POFJKNZPHHMCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N3/c1-19-7-8-26-25-5-4-6-27(35-2)31(25)37-28-15-24(34-16-20-11-21(17-34)13-22(12-20)18-34)14-23-9-10-36(3)33(30(23)28)29(19)32(26)37/h4-10,14-15,20-22H,11-13,16-18H2,1,3H3/q+1.

What are the key properties of 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 480.64 g/mol, XLogP of 8.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(1-adamantyl)-3-isocyano-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170685361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).