4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid

C28H28NO6+ — CID 155522264

IUPAC4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid
SMILESCOc1ccc2c(c1OC)C[N+]1(Cc3ccc(C(=O)O)cc3)CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C28H27NO6/c1-32-24-8-7-19-11-23-21-13-26-25(34-16-35-26)12-20(21)9-10-29(23,15-22(19)27(24)33-2)14-17-3-5-18(6-4-17)28(30)31/h3-8,12-13,23H,9-11,14-16H2,1-2H3/p+1
InChIKeyCQYSUINIZQQYFG-UHFFFAOYSA-O
MW474.53 g/mol
LogP4.50
Rot. Bonds5

About 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid

4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid (PubChem CID 155522264) has the molecular formula C28H28NO6+ and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid
PubChem CID155522264
Molecular FormulaC28H28NO6+
Molecular Weight474.53 g/mol
Exact Mass474.19
IUPAC Name4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid
SMILESCOc1ccc2c(c1OC)C[N+]1(Cc3ccc(C(=O)O)cc3)CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C28H27NO6/c1-32-24-8-7-19-11-23-21-13-26-25(34-16-35-26)12-20(21)9-10-29(23,15-22(19)27(24)33-2)14-17-3-5-18(6-4-17)28(30)31/h3-8,12-13,23H,9-11,14-16H2,1-2H3/p+1
InChIKeyCQYSUINIZQQYFG-UHFFFAOYSA-O
XLogP4.50
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid?
The IUPAC name of 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid (CID 155522264) is 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid is COc1ccc2c(c1OC)C[N+]1(Cc3ccc(C(=O)O)cc3)CCc3cc4c(cc3C1C2)OCO4.
What is the InChIKey of 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid?
The InChIKey is CQYSUINIZQQYFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27NO6/c1-32-24-8-7-19-11-23-21-13-26-25(34-16-35-26)12-20(21)9-10-29(23,15-22(19)27(24)33-2)14-17-3-5-18(6-4-17)28(30)31/h3-8,12-13,23H,9-11,14-16H2,1-2H3/p+1.
What are the key properties of 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid?
4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid has a molecular weight of 474.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-13-yl)methyl]benzoic acid is sourced from PubChem (CID 155522264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).