15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

C23H18N3O+ — CID 164723560

About 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene

15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (PubChem CID 164723560) has the molecular formula C23H18N3O+ and a molecular weight of 352.42 g/mol. Its IUPAC name is 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• PubChem CID: 164723560
• Molecular Formula: C23H18N3O+
• Molecular Weight: 352.42 g/mol
• Exact Mass: 352.14
• IUPAC Name: 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
• SMILES: [C-]#[N+]Cc1cc2c3c([n+](C)ccc3c1)-c1c(c(C)c3ncccc3c1C)O2
• InChI: InChI=1S/C23H18N3O/c1-13-17-6-5-8-25-21(17)14(2)23-19(13)22-20-16(7-9-26(22)4)10-15(12-24-3)11-18(20)27-23/h5-11H,12H2,1-2,4H3/q+1
• InChIKey: HGZFEMKEPVXXRF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 30.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.42
LogP ≤ 5	5.02
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The IUPAC name of 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene (CID 164723560) is 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene.

What is the SMILES notation for 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The canonical SMILES for 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is [C-]#[N+]Cc1cc2c3c([n+](C)ccc3c1)-c1c(c(C)c3ncccc3c1C)O2.

What is the InChIKey of 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

The InChIKey is HGZFEMKEPVXXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N3O/c1-13-17-6-5-8-25-21(17)14(2)23-19(13)22-20-16(7-9-26(22)4)10-15(12-24-3)11-18(20)27-23/h5-11H,12H2,1-2,4H3/q+1.

What are the key properties of 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene?

15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene has a molecular weight of 352.42 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(isocyanomethyl)-3,10,20-trimethyl-12-oxa-8-aza-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene is sourced from PubChem (CID 164723560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).