7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C23H17N2O+ — CID 166053831

About 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 166053831) has the molecular formula C23H17N2O+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 166053831
• Molecular Formula: C23H17N2O+
• Molecular Weight: 337.40 g/mol
• Exact Mass: 337.13
• IUPAC Name: 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: [C-]#[N+]Cc1ccc2c(c1)cc1c([n+]2C)-c2c(C)ccc3cccc(c23)O1
• InChI: InChI=1S/C23H17N2O/c1-14-7-9-16-5-4-6-19-22(16)21(14)23-20(26-19)12-17-11-15(13-24-2)8-10-18(17)25(23)3/h4-12H,13H2,1,3H3/q+1
• InChIKey: FYBGNVQUIQYZSL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 17.47 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	337.40
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 166053831) is 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is [C-]#[N+]Cc1ccc2c(c1)cc1c([n+]2C)-c2c(C)ccc3cccc(c23)O1.

What is the InChIKey of 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is FYBGNVQUIQYZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2O/c1-14-7-9-16-5-4-6-19-22(16)21(14)23-20(26-19)12-17-11-15(13-24-2)8-10-18(17)25(23)3/h4-12H,13H2,1,3H3/q+1.

What are the key properties of 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 337.40 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(isocyanomethyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 166053831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).