8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C24H19N2O+ — CID 166054289

About 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166054289) has the molecular formula C24H19N2O+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 166054289
• Molecular Formula: C24H19N2O+
• Molecular Weight: 351.43 g/mol
• Exact Mass: 351.15
• IUPAC Name: 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: [C-]#[N+]Cc1cccc2c1cc1c([n+]2C)-c2c(C)c(C)cc3cccc(c23)O1
• InChI: InChI=1S/C24H19N2O/c1-14-11-16-7-6-10-20-23(16)22(15(14)2)24-21(27-20)12-18-17(13-25-3)8-5-9-19(18)26(24)4/h5-12H,13H2,1-2,4H3/q+1
• InChIKey: JDNQIRYUJNKWLQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 17.47 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.43
LogP ≤ 5	5.63
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 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166054289) is 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is [C-]#[N+]Cc1cccc2c1cc1c([n+]2C)-c2c(C)c(C)cc3cccc(c23)O1.

What is the InChIKey of 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is JDNQIRYUJNKWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2O/c1-14-11-16-7-6-10-20-23(16)22(15(14)2)24-21(27-20)12-18-17(13-25-3)8-5-9-19(18)26(24)4/h5-12H,13H2,1-2,4H3/q+1.

What are the key properties of 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 351.43 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(isocyanomethyl)-3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166054289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).