21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene

C37H36NO6+ — CID 50899609

About 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene

21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene (PubChem CID 50899609) has the molecular formula C37H36NO6+ and a molecular weight of 590.70 g/mol. Its IUPAC name is 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene.

Molecular Properties

• Compound Name: 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene
• PubChem CID: 50899609
• Molecular Formula: C37H36NO6+
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.25
• IUPAC Name: 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene
• SMILES: COc1ccc(C(CCc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H36NO6/c1-39-26-9-5-23(6-10-26)28(24-7-11-27(40-2)12-8-24)13-14-30-29-15-16-33(41-3)37(42-4)32(29)21-38-18-17-25-19-34-35(44-22-43-34)20-31(25)36(30)38/h5-12,15-16,19-21,28H,13-14,17-18,22H2,1-4H3/q+1
• InChIKey: ZOUZBGBZCDIRKW-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 59.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene?

The IUPAC name of 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene (CID 50899609) is 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene.

What is the SMILES notation for 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene?

The canonical SMILES for 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene is COc1ccc(C(CCc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)c2ccc(OC)cc2)cc1.

What is the InChIKey of 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene?

The InChIKey is ZOUZBGBZCDIRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36NO6/c1-39-26-9-5-23(6-10-26)28(24-7-11-27(40-2)12-8-24)13-14-30-29-15-16-33(41-3)37(42-4)32(29)21-38-18-17-25-19-34-35(44-22-43-34)20-31(25)36(30)38/h5-12,15-16,19-21,28H,13-14,17-18,22H2,1-4H3/q+1.

What are the key properties of 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene?

21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene has a molecular weight of 590.70 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3,3-bis(4-methoxyphenyl)propyl]-16,17-dimethoxy-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-octaene is sourced from PubChem (CID 50899609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).