16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide

C35H29BrN2O5S — CID 70696163

About 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide

16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide (PubChem CID 70696163) has the molecular formula C35H29BrN2O5S and a molecular weight of 669.60 g/mol. Its IUPAC name is 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide.

Molecular Properties

• Compound Name: 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide
• PubChem CID: 70696163
• Molecular Formula: C35H29BrN2O5S
• Molecular Weight: 669.60 g/mol
• Exact Mass: 668.10
• IUPAC Name: 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide
• SMILES: COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
• InChI: InChI=1S/C35H29N2O5S.BrH/c1-38-30-12-9-23-17-29-26-19-32-31(41-21-42-32)18-24(26)13-14-37(29)20-27(23)34(30)40-16-4-15-39-25-10-7-22(8-11-25)35-36-28-5-2-3-6-33(28)43-35;/h2-3,5-12,17-20H,4,13-16,21H2,1H3;1H/q+1;/p-1
• InChIKey: VZHBXAGJFBJPAA-UHFFFAOYSA-M
• XLogP: 4.22
• TPSA: 62.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
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 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide?

The IUPAC name of 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide (CID 70696163) is 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide.

What is the SMILES notation for 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide?

The canonical SMILES for 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide is COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(-c2nc4ccccc4s2)cc1)CCc1cc2c(cc1-3)OCO2.[Br-].

What is the InChIKey of 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide?

The InChIKey is VZHBXAGJFBJPAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H29N2O5S.BrH/c1-38-30-12-9-23-17-29-26-19-32-31(41-21-42-32)18-24(26)13-14-37(29)20-27(23)34(30)40-16-4-15-39-25-10-7-22(8-11-25)35-36-28-5-2-3-6-33(28)43-35;/h2-3,5-12,17-20H,4,13-16,21H2,1H3;1H/q+1;/p-1.

What are the key properties of 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide?

16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide has a molecular weight of 669.60 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-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-octaene bromide is sourced from PubChem (CID 70696163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).