15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C29H24NO+ — CID 164722657

About 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 164722657) has the molecular formula C29H24NO+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• PubChem CID: 164722657
• Molecular Formula: C29H24NO+
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.19
• IUPAC Name: 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c([n+](C)ccc3c1)-c1c(cc3ccccc3c1C)O2
• InChI: InChI=1S/C29H24NO/c1-17-8-7-9-18(2)26(17)22-14-21-12-13-30(4)29-27-19(3)23-11-6-5-10-20(23)15-24(27)31-25(16-22)28(21)29/h5-16H,1-4H3/q+1
• InChIKey: HVEFJVYDBSOLFY-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The IUPAC name of 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 164722657) is 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

What is the SMILES notation for 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The canonical SMILES for 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is Cc1cccc(C)c1-c1cc2c3c([n+](C)ccc3c1)-c1c(cc3ccccc3c1C)O2.

What is the InChIKey of 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

The InChIKey is HVEFJVYDBSOLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24NO/c1-17-8-7-9-18(2)26(17)22-14-21-12-13-30(4)29-27-19(3)23-11-6-5-10-20(23)15-24(27)31-25(16-22)28(21)29/h5-16H,1-4H3/q+1.

What are the key properties of 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?

15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 402.52 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,6-dimethylphenyl)-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 164722657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).