6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C21H19N2O+ — CID 166053743

About 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 166053743) has the molecular formula C21H19N2O+ and a molecular weight of 315.40 g/mol. Its IUPAC name is 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 166053743
• Molecular Formula: C21H19N2O+
• Molecular Weight: 315.40 g/mol
• Exact Mass: 315.15
• IUPAC Name: 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: [C-]#[N+]Cc1cc[n+](C)c2c1Oc1cc(C)cc3cc(C)c(C)c-2c13
• InChI: InChI=1S/C21H19N2O/c1-12-8-16-10-13(2)14(3)18-19(16)17(9-12)24-21-15(11-22-4)6-7-23(5)20(18)21/h6-10H,11H2,1-3,5H3/q+1
• InChIKey: UBRAAGINXBJJMW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 17.47 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.40
LogP ≤ 5	4.78
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 166053743) is 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is [C-]#[N+]Cc1cc[n+](C)c2c1Oc1cc(C)cc3cc(C)c(C)c-2c13.

What is the InChIKey of 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is UBRAAGINXBJJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O/c1-12-8-16-10-13(2)14(3)18-19(16)17(9-12)24-21-15(11-22-4)6-7-23(5)20(18)21/h6-10H,11H2,1-3,5H3/q+1.

What are the key properties of 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 315.40 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(isocyanomethyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 166053743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).