2-aminoethanesulfonate;17-methoxy-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-16-ol

C21H22N2O7S — CID 85469257

About 2-aminoethanesulfonate;17-methoxy-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-16-ol

2-aminoethanesulfonate;17-methoxy-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-16-ol (PubChem CID 85469257) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-aminoethanesulfonate;17-methoxy-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-16-ol.

Molecular Properties

• Compound Name: 2-aminoethanesulfonate;17-methoxy-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-16-ol
• PubChem CID: 85469257
• Molecular Formula: C21H22N2O7S
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.11
• IUPAC Name: 2-aminoethanesulfonate;17-methoxy-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-16-ol
• SMILES: COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.NCCS(=O)(=O)[O-]
• InChI: InChI=1S/C19H15NO4.C2H7NO3S/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;3-1-2-7(4,5)6/h2-3,6-9H,4-5,10H2,1H3;1-3H2,(H,4,5,6)
• InChIKey: PBGCCXYBWLXASN-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 135.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonate;17-methoxy-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-16-ol?

The IUPAC name of 2-aminoethanesulfonate;17-methoxy-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-16-ol (CID 85469257) is 2-aminoethanesulfonate;17-methoxy-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-16-ol.

What is the SMILES notation for 2-aminoethanesulfonate;17-methoxy-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-16-ol?

The canonical SMILES for 2-aminoethanesulfonate;17-methoxy-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-16-ol is COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.NCCS(=O)(=O)[O-].

What is the InChIKey of 2-aminoethanesulfonate;17-methoxy-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-16-ol?

The InChIKey is PBGCCXYBWLXASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4.C2H7NO3S/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;3-1-2-7(4,5)6/h2-3,6-9H,4-5,10H2,1H3;1-3H2,(H,4,5,6).

What are the key properties of 2-aminoethanesulfonate;17-methoxy-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-16-ol?

2-aminoethanesulfonate;17-methoxy-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-16-ol has a molecular weight of 446.48 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethanesulfonate;17-methoxy-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-16-ol is sourced from PubChem (CID 85469257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).