2-[3-[6-[(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]hexoxy]phenyl]acetic acid

C33H34NO7+ — CID 56959300

About 2-[3-[6-[(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]hexoxy]phenyl]acetic acid

2-[3-[6-[(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]hexoxy]phenyl]acetic acid (PubChem CID 56959300) has the molecular formula C33H34NO7+ and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[3-[6-[(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]hexoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[6-[(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]hexoxy]phenyl]acetic acid
• PubChem CID: 56959300
• Molecular Formula: C33H34NO7+
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[3-[6-[(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]hexoxy]phenyl]acetic acid
• SMILES: COc1ccc2cc3[n+](cc2c1OCCCCCCOc1cccc(CC(=O)O)c1)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C33H33NO7/c1-37-29-10-9-23-17-28-26-19-31-30(40-21-41-31)18-24(26)11-12-34(28)20-27(23)33(29)39-14-5-3-2-4-13-38-25-8-6-7-22(15-25)16-32(35)36/h6-10,15,17-20H,2-5,11-14,16,21H2,1H3/p+1
• InChIKey: UBNNDXFMDVVHIQ-UHFFFAOYSA-O
• XLogP: 5.73
• TPSA: 87.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[3-[6-[(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]hexoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[6-[(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]hexoxy]phenyl]acetic acid (CID 56959300) is 2-[3-[6-[(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]hexoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[6-[(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]hexoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[6-[(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]hexoxy]phenyl]acetic acid is COc1ccc2cc3[n+](cc2c1OCCCCCCOc1cccc(CC(=O)O)c1)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of 2-[3-[6-[(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]hexoxy]phenyl]acetic acid?

The InChIKey is UBNNDXFMDVVHIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H33NO7/c1-37-29-10-9-23-17-28-26-19-31-30(40-21-41-31)18-24(26)11-12-34(28)20-27(23)33(29)39-14-5-3-2-4-13-38-25-8-6-7-22(15-25)16-32(35)36/h6-10,15,17-20H,2-5,11-14,16,21H2,1H3/p+1.

What are the key properties of 2-[3-[6-[(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]hexoxy]phenyl]acetic acid?

2-[3-[6-[(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]hexoxy]phenyl]acetic acid has a molecular weight of 556.64 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[(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]hexoxy]phenyl]acetic acid is sourced from PubChem (CID 56959300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).