1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one

C32H31N2O5+ — CID 132525923

About 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one

1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one (PubChem CID 132525923) has the molecular formula C32H31N2O5+ and a molecular weight of 523.61 g/mol. Its IUPAC name is 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one.

Molecular Properties

• Compound Name: 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one
• PubChem CID: 132525923
• Molecular Formula: C32H31N2O5+
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.22
• IUPAC Name: 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one
• SMILES: COc1ccc2cc3[n+](cc2c1OCCCCCN1C(=O)Cc2ccccc21)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C32H31N2O5/c1-36-28-10-9-21-15-27-24-18-30-29(38-20-39-30)16-22(24)11-13-33(27)19-25(21)32(28)37-14-6-2-5-12-34-26-8-4-3-7-23(26)17-31(34)35/h3-4,7-10,15-16,18-19H,2,5-6,11-14,17,20H2,1H3/q+1
• InChIKey: WAHZGDASRQSXMR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 61.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one?

The IUPAC name of 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one (CID 132525923) is 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one.

What is the SMILES notation for 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one?

The canonical SMILES for 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one is COc1ccc2cc3[n+](cc2c1OCCCCCN1C(=O)Cc2ccccc21)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one?

The InChIKey is WAHZGDASRQSXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N2O5/c1-36-28-10-9-21-15-27-24-18-30-29(38-20-39-30)16-22(24)11-13-33(27)19-25(21)32(28)37-14-6-2-5-12-34-26-8-4-3-7-23(26)17-31(34)35/h3-4,7-10,15-16,18-19H,2,5-6,11-14,17,20H2,1H3/q+1.

What are the key properties of 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one?

1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one has a molecular weight of 523.61 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(17-methoxy-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)oxy]pentyl]-3H-indol-2-one is sourced from PubChem (CID 132525923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).