phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone

C29H22NO2+ — CID 164722433

About phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone

phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone (PubChem CID 164722433) has the molecular formula C29H22NO2+ and a molecular weight of 416.50 g/mol. Its IUPAC name is phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone.

Molecular Properties

• Compound Name: phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone
• PubChem CID: 164722433
• Molecular Formula: C29H22NO2+
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.16
• IUPAC Name: phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone
• SMILES: Cc1c2c(c(C)c3ccccc13)-c1c3c(cc(C(=O)c4ccccc4)cc3cc[n+]1C)O2
• InChI: InChI=1S/C29H22NO2/c1-17-22-11-7-8-12-23(22)18(2)29-25(17)27-26-20(13-14-30(27)3)15-21(16-24(26)32-29)28(31)19-9-5-4-6-10-19/h4-16H,1-3H3/q+1
• InChIKey: WUXTYOZCFZCAFZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 30.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone?

The IUPAC name of phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone (CID 164722433) is phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone.

What is the SMILES notation for phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone?

The canonical SMILES for phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone is Cc1c2c(c(C)c3ccccc13)-c1c3c(cc(C(=O)c4ccccc4)cc3cc[n+]1C)O2.

What is the InChIKey of phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone?

The InChIKey is WUXTYOZCFZCAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22NO2/c1-17-22-11-7-8-12-23(22)18(2)29-25(17)27-26-20(13-14-30(27)3)15-21(16-24(26)32-29)28(31)19-9-5-4-6-10-19/h4-16H,1-3H3/q+1.

What are the key properties of phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone?

phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone has a molecular weight of 416.50 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-(3,10,20-trimethyl-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-decaen-15-yl)methanone is sourced from PubChem (CID 164722433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).