2-(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-12-yl)acetic acid chloride

C22H20ClNO6 — CID 56947377

About 2-(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-12-yl)acetic acid chloride

2-(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-12-yl)acetic acid chloride (PubChem CID 56947377) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is 2-(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-12-yl)acetic acid chloride.

Molecular Properties

• Compound Name: 2-(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-12-yl)acetic acid chloride
• PubChem CID: 56947377
• Molecular Formula: C22H20ClNO6
• Molecular Weight: 429.86 g/mol
• Exact Mass: 429.10
• IUPAC Name: 2-(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-12-yl)acetic acid chloride
• SMILES: COc1ccc2cc3[n+](cc2c1OC)C(CC(=O)O)Cc1cc2c(cc1-3)OCO2.[Cl-]
• InChI: InChI=1S/C22H19NO6.ClH/c1-26-18-4-3-12-6-17-15-9-20-19(28-11-29-20)7-13(15)5-14(8-21(24)25)23(17)10-16(12)22(18)27-2;/h3-4,6-7,9-10,14H,5,8,11H2,1-2H3;1H
• InChIKey: IDTAGTGPWJICRV-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.86
LogP ≤ 5	0.12
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 2-(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-12-yl)acetic acid chloride?

The IUPAC name of 2-(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-12-yl)acetic acid chloride (CID 56947377) is 2-(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-12-yl)acetic acid chloride.

What is the SMILES notation for 2-(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-12-yl)acetic acid chloride?

The canonical SMILES for 2-(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-12-yl)acetic acid chloride is COc1ccc2cc3[n+](cc2c1OC)C(CC(=O)O)Cc1cc2c(cc1-3)OCO2.[Cl-].

What is the InChIKey of 2-(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-12-yl)acetic acid chloride?

The InChIKey is IDTAGTGPWJICRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6.ClH/c1-26-18-4-3-12-6-17-15-9-20-19(28-11-29-20)7-13(15)5-14(8-21(24)25)23(17)10-16(12)22(18)27-2;/h3-4,6-7,9-10,14H,5,8,11H2,1-2H3;1H.

What are the key properties of 2-(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-12-yl)acetic acid chloride?

2-(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-12-yl)acetic acid chloride has a molecular weight of 429.86 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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-12-yl)acetic acid chloride is sourced from PubChem (CID 56947377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).