17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride

C21H18ClNO6 — CID 155565440

About 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride

17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride (PubChem CID 155565440) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride.

Molecular Properties

• Compound Name: 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride
• PubChem CID: 155565440
• Molecular Formula: C21H18ClNO6
• Molecular Weight: 415.83 g/mol
• Exact Mass: 415.08
• IUPAC Name: 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride
• SMILES: COc1cc2cc3[n+](cc2cc1OC)C(C(=O)O)Cc1cc2c(cc1-3)OCO2.[Cl-]
• InChI: InChI=1S/C21H17NO6.ClH/c1-25-17-5-11-3-15-14-8-20-19(27-10-28-20)6-12(14)4-16(21(23)24)22(15)9-13(11)7-18(17)26-2;/h3,5-9,16H,4,10H2,1-2H3;1H
• InChIKey: VUAHFCPQLCPGDR-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.83
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride?

The IUPAC name of 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride (CID 155565440) is 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride.

What is the SMILES notation for 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride?

The canonical SMILES for 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride is COc1cc2cc3[n+](cc2cc1OC)C(C(=O)O)Cc1cc2c(cc1-3)OCO2.[Cl-].

What is the InChIKey of 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride?

The InChIKey is VUAHFCPQLCPGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6.ClH/c1-25-17-5-11-3-15-14-8-20-19(27-10-28-20)6-12(14)4-16(21(23)24)22(15)9-13(11)7-18(17)26-2;/h3,5-9,16H,4,10H2,1-2H3;1H.

What are the key properties of 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride?

17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride has a molecular weight of 415.83 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene-12-carboxylic acid chloride is sourced from PubChem (CID 155565440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).