6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride

C31H29ClFN3O4S — CID 155558456

About 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride

6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride (PubChem CID 155558456) has the molecular formula C31H29ClFN3O4S and a molecular weight of 594.11 g/mol. Its IUPAC name is 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride.

Molecular Properties

• Compound Name: 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride
• PubChem CID: 155558456
• Molecular Formula: C31H29ClFN3O4S
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.16
• IUPAC Name: 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride
• SMILES: COc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2ccc(F)cc2s1)CCc1cc2c(cc1-3)OCO2.[Cl-]
• InChI: InChI=1S/C31H29FN3O4S.ClH/c1-36-26-8-5-19-13-25-22-16-28-27(38-18-39-28)14-20(22)9-11-35(25)17-23(19)30(26)37-12-4-2-3-10-33-31-34-24-7-6-21(32)15-29(24)40-31;/h5-8,13-17H,2-4,9-12,18H2,1H3,(H,33,34);1H/q+1;/p-1
• InChIKey: YBMXNIJVLYZUNT-UHFFFAOYSA-M
• XLogP: 3.50
• TPSA: 65.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride?

The IUPAC name of 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride (CID 155558456) is 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride.

What is the SMILES notation for 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride?

The canonical SMILES for 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride is COc1ccc2cc3[n+](cc2c1OCCCCCNc1nc2ccc(F)cc2s1)CCc1cc2c(cc1-3)OCO2.[Cl-].

What is the InChIKey of 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride?

The InChIKey is YBMXNIJVLYZUNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29FN3O4S.ClH/c1-36-26-8-5-19-13-25-22-16-28-27(38-18-39-28)14-20(22)9-11-35(25)17-23(19)30(26)37-12-4-2-3-10-33-31-34-24-7-6-21(32)15-29(24)40-31;/h5-8,13-17H,2-4,9-12,18H2,1H3,(H,33,34);1H/q+1;/p-1.

What are the key properties of 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride?

6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride has a molecular weight of 594.11 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[5-[(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-yl)oxy]pentyl]-1,3-benzothiazol-2-amine chloride is sourced from PubChem (CID 155558456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).