[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate

C33H34NO5+ — CID 52940709

About [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate

[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate (PubChem CID 52940709) has the molecular formula C33H34NO5+ and a molecular weight of 524.64 g/mol. Its IUPAC name is [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate.

Molecular Properties

• Compound Name: [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate
• PubChem CID: 52940709
• Molecular Formula: C33H34NO5+
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.24
• IUPAC Name: [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate
• SMILES: CCCC(=O)Oc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C33H34NO5/c1-5-6-31(35)39-33-27-18-34-14-13-23-16-29-30(38-19-37-29)17-25(23)32(34)26(24(27)11-12-28(33)36-4)15-21-7-9-22(10-8-21)20(2)3/h7-12,16-18,20H,5-6,13-15,19H2,1-4H3/q+1
• InChIKey: YYQCPOIJAZVFCU-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 57.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate?

The IUPAC name of [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate (CID 52940709) is [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate.

What is the SMILES notation for [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate?

The canonical SMILES for [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate is CCCC(=O)Oc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate?

The InChIKey is YYQCPOIJAZVFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34NO5/c1-5-6-31(35)39-33-27-18-34-14-13-23-16-29-30(38-19-37-29)17-25(23)32(34)26(24(27)11-12-28(33)36-4)15-21-7-9-22(10-8-21)20(2)3/h7-12,16-18,20H,5-6,13-15,19H2,1-4H3/q+1.

What are the key properties of [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate?

[17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate has a molecular weight of 524.64 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl] butanoate is sourced from PubChem (CID 52940709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).