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 chloride

C28H28ClNO6 — CID 155522263

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 chloride
SMILESCOc1ccc2c(c1OC)C[N+]1(Cc3ccc(C(=O)O)cc3)CCc3cc4c(cc3C1C2)OCO4.[Cl-]
InChIInChI=1S/C28H27NO6.ClH/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;1H
InChIKeyYYWYNTYVOAKHDK-UHFFFAOYSA-N
MW509.99 g/mol
LogP1.51
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 chloride

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 chloride (PubChem CID 155522263) has the molecular formula C28H28ClNO6 and a molecular weight of 509.99 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 chloride.

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 chloride
PubChem CID155522263
Molecular FormulaC28H28ClNO6
Molecular Weight509.99 g/mol
Exact Mass509.16
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 chloride
SMILESCOc1ccc2c(c1OC)C[N+]1(Cc3ccc(C(=O)O)cc3)CCc3cc4c(cc3C1C2)OCO4.[Cl-]
InChIInChI=1S/C28H27NO6.ClH/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;1H
InChIKeyYYWYNTYVOAKHDK-UHFFFAOYSA-N
XLogP1.51
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 chloride?
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 chloride (CID 155522263) 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 chloride.
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 chloride?
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 chloride is COc1ccc2c(c1OC)C[N+]1(Cc3ccc(C(=O)O)cc3)CCc3cc4c(cc3C1C2)OCO4.[Cl-].
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 chloride?
The InChIKey is YYWYNTYVOAKHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6.ClH/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;1H.
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 chloride?
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 chloride has a molecular weight of 509.99 g/mol, XLogP of 1.51, 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 chloride is sourced from PubChem (CID 155522263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).