6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene

C23H17N2+ — CID 170235742

About 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene

6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene (PubChem CID 170235742) has the molecular formula C23H17N2+ and a molecular weight of 321.40 g/mol. Its IUPAC name is 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene.

Molecular Properties

• Compound Name: 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene
• PubChem CID: 170235742
• Molecular Formula: C23H17N2+
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.14
• IUPAC Name: 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene
• SMILES: Cc1ccc2ccc3c4ccccc4n4c5ccc[n+](C)c5c1c2c34
• InChI: InChI=1S/C23H17N2/c1-14-9-10-15-11-12-17-16-6-3-4-7-18(16)25-19-8-5-13-24(2)23(19)20(14)21(15)22(17)25/h3-13H,1-2H3/q+1
• InChIKey: MLHBZIYVWHYPAB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.40
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene?

The IUPAC name of 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene (CID 170235742) is 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene.

What is the SMILES notation for 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene?

The canonical SMILES for 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene is Cc1ccc2ccc3c4ccccc4n4c5ccc[n+](C)c5c1c2c34.

What is the InChIKey of 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene?

The InChIKey is MLHBZIYVWHYPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2/c1-14-9-10-15-11-12-17-16-6-3-4-7-18(16)25-19-8-5-13-24(2)23(19)20(14)21(15)22(17)25/h3-13H,1-2H3/q+1.

What are the key properties of 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene?

6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene has a molecular weight of 321.40 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene is sourced from PubChem (CID 170235742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).