3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C22H20N3+ — CID 123587888

About 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 123587888) has the molecular formula C22H20N3+ and a molecular weight of 326.42 g/mol. Its IUPAC name is 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 123587888
• Molecular Formula: C22H20N3+
• Molecular Weight: 326.42 g/mol
• Exact Mass: 326.17
• IUPAC Name: 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: Cc1ccc2c3nccc(C)c3c3n(c4ccccc4[n+]3C)c2c1C
• InChI: InChI=1S/C22H20N3/c1-13-9-10-16-20-19(14(2)11-12-23-20)22-24(4)17-7-5-6-8-18(17)25(22)21(16)15(13)3/h5-12H,1-4H3/q+1
• InChIKey: SFOSUXASRQHBNZ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 21.18 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.42
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 123587888) is 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is Cc1ccc2c3nccc(C)c3c3n(c4ccccc4[n+]3C)c2c1C.

What is the InChIKey of 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is SFOSUXASRQHBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N3/c1-13-9-10-16-20-19(14(2)11-12-23-20)22-24(4)17-7-5-6-8-18(17)25(22)21(16)15(13)3/h5-12H,1-4H3/q+1.

What are the key properties of 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 326.42 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,11,12,21-tetramethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 123587888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).