propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate

C31H30NO6+ — CID 71612318

About propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate

propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate (PubChem CID 71612318) has the molecular formula C31H30NO6+ and a molecular weight of 512.58 g/mol. Its IUPAC name is propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate
• PubChem CID: 71612318
• Molecular Formula: C31H30NO6+
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.21
• IUPAC Name: propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate
• SMILES: COc1ccc2c(Cc3ccc(C(=O)OC(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C31H30NO6/c1-18(2)38-31(33)20-7-5-19(6-8-20)13-24-22-9-10-26(34-3)30(35-4)25(22)16-32-12-11-21-14-27-28(37-17-36-27)15-23(21)29(24)32/h5-10,14-16,18H,11-13,17H2,1-4H3/q+1
• InChIKey: PALAOVSXRKMMKI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 67.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	5.25
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 propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate?

The IUPAC name of propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate (CID 71612318) is propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate.

What is the SMILES notation for propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate?

The canonical SMILES for propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate is COc1ccc2c(Cc3ccc(C(=O)OC(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate?

The InChIKey is PALAOVSXRKMMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO6/c1-18(2)38-31(33)20-7-5-19(6-8-20)13-24-22-9-10-26(34-3)30(35-4)25(22)16-32-12-11-21-14-27-28(37-17-36-27)15-23(21)29(24)32/h5-10,14-16,18H,11-13,17H2,1-4H3/q+1.

What are the key properties of propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate?

propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate has a molecular weight of 512.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(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-octaen-21-yl)methyl]benzoate is sourced from PubChem (CID 71612318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).