20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene

C24H19N2O+ — CID 170685372

About 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene

20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene (PubChem CID 170685372) has the molecular formula C24H19N2O+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
• PubChem CID: 170685372
• Molecular Formula: C24H19N2O+
• Molecular Weight: 351.43 g/mol
• Exact Mass: 351.15
• IUPAC Name: 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene
• SMILES: COc1ccc2cc[n+](C)c3c4c(C)ccc5c6ccccc6n(c1c23)c54
• InChI: InChI=1S/C24H19N2O/c1-14-8-10-17-16-6-4-5-7-18(16)26-22(17)20(14)24-21-15(12-13-25(24)2)9-11-19(27-3)23(21)26/h4-13H,1-3H3/q+1
• InChIKey: DFHRDUXFICIFDE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 17.52 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.43
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The IUPAC name of 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene (CID 170685372) is 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene.

What is the SMILES notation for 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The canonical SMILES for 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene is COc1ccc2cc[n+](C)c3c4c(C)ccc5c6ccccc6n(c1c23)c54.

What is the InChIKey of 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

The InChIKey is DFHRDUXFICIFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2O/c1-14-8-10-17-16-6-4-5-7-18(16)26-22(17)20(14)24-21-15(12-13-25(24)2)9-11-19(27-3)23(21)26/h4-13H,1-3H3/q+1.

What are the key properties of 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene?

20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene has a molecular weight of 351.43 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-methoxy-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene is sourced from PubChem (CID 170685372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).