6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene

C25H20N3O+ — CID 164722163

About 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene

6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene (PubChem CID 164722163) has the molecular formula C25H20N3O+ and a molecular weight of 378.46 g/mol. Its IUPAC name is 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene.

Molecular Properties

• Compound Name: 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene
• PubChem CID: 164722163
• Molecular Formula: C25H20N3O+
• Molecular Weight: 378.46 g/mol
• Exact Mass: 378.16
• IUPAC Name: 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene
• SMILES: [C-]#[N+]Cc1cc2c3c([n+](C)cnc3c1)-c1c(c3c4c(cccc4c1C)CCC3)O2
• InChI: InChI=1S/C25H20N3O/c1-14-17-8-4-6-16-7-5-9-18(22(16)17)25-21(14)24-23-19(27-13-28(24)3)10-15(12-26-2)11-20(23)29-25/h4,6,8,10-11,13H,5,7,9,12H2,1,3H3/q+1
• InChIKey: OBASJBANYNARCV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 30.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.46
LogP ≤ 5	5.20
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 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene?

The IUPAC name of 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene (CID 164722163) is 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene.

What is the SMILES notation for 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene?

The canonical SMILES for 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene is [C-]#[N+]Cc1cc2c3c([n+](C)cnc3c1)-c1c(c3c4c(cccc4c1C)CCC3)O2.

What is the InChIKey of 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene?

The InChIKey is OBASJBANYNARCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N3O/c1-14-17-8-4-6-16-7-5-9-18(22(16)17)25-21(14)24-23-19(27-13-28(24)3)10-15(12-26-2)11-20(23)29-25/h4,6,8,10-11,13H,5,7,9,12H2,1,3H3/q+1.

What are the key properties of 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene?

6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene has a molecular weight of 378.46 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(isocyanomethyl)-11,14-dimethyl-3-oxa-9-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4,6,8(24),9,11,13,15,17,19(23)-decaene is sourced from PubChem (CID 164722163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).