20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene

C22H11N4O+ — CID 159418747

About 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene

20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene (PubChem CID 159418747) has the molecular formula C22H11N4O+ and a molecular weight of 347.36 g/mol. Its IUPAC name is 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene.

Molecular Properties

• Compound Name: 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene
• PubChem CID: 159418747
• Molecular Formula: C22H11N4O+
• Molecular Weight: 347.36 g/mol
• Exact Mass: 347.09
• IUPAC Name: 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene
• SMILES: [C-]#[N+]c1ccc2c[n+]3n(c2c1[N+]#[C-])-c1c(ccc2c1oc1ccccc12)C3
• InChI: InChI=1S/C22H11N4O/c1-23-17-10-8-13-11-25-12-14-7-9-16-15-5-3-4-6-18(15)27-22(16)21(14)26(25)20(13)19(17)24-2/h3-11H,12H2/q+1
• InChIKey: JIJVCDVSIWSYFM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 30.67 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.36
LogP ≤ 5	5.28
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 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene?

The IUPAC name of 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene (CID 159418747) is 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene.

What is the SMILES notation for 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene?

The canonical SMILES for 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene is [C-]#[N+]c1ccc2c[n+]3n(c2c1[N+]#[C-])-c1c(ccc2c1oc1ccccc12)C3.

What is the InChIKey of 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene?

The InChIKey is JIJVCDVSIWSYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N4O/c1-23-17-10-8-13-11-25-12-14-7-9-16-15-5-3-4-6-18(15)27-22(16)21(14)26(25)20(13)19(17)24-2/h3-11H,12H2/q+1.

What are the key properties of 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene?

20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene has a molecular weight of 347.36 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20,21-diisocyano-3-oxa-23-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17(22),18,20-decaene is sourced from PubChem (CID 159418747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).