16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride

C27H21Cl2N3O4 — CID 134145516

About 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride

16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride (PubChem CID 134145516) has the molecular formula C27H21Cl2N3O4 and a molecular weight of 522.39 g/mol. Its IUPAC name is 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride.

Molecular Properties

• Compound Name: 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride
• PubChem CID: 134145516
• Molecular Formula: C27H21Cl2N3O4
• Molecular Weight: 522.39 g/mol
• Exact Mass: 521.09
• IUPAC Name: 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride
• SMILES: COc1ccc2cc3[n+](cc2c1OCc1nc2ccc(Cl)cc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Cl-]
• InChI: InChI=1S/C27H21ClN3O4.ClH/c1-32-23-5-2-15-8-22-18-11-25-24(34-14-35-25)9-16(18)6-7-31(22)12-19(15)27(23)33-13-26-29-20-4-3-17(28)10-21(20)30-26;/h2-5,8-12H,6-7,13-14H2,1H3,(H,29,30);1H/q+1;/p-1
• InChIKey: CBKJLNFMJHMPRP-UHFFFAOYSA-M
• XLogP: 2.20
• TPSA: 69.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	2.20
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 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride?

The IUPAC name of 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride (CID 134145516) is 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride.

What is the SMILES notation for 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride?

The canonical SMILES for 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride is COc1ccc2cc3[n+](cc2c1OCc1nc2ccc(Cl)cc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Cl-].

What is the InChIKey of 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride?

The InChIKey is CBKJLNFMJHMPRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21ClN3O4.ClH/c1-32-23-5-2-15-8-22-18-11-25-24(34-14-35-25)9-16(18)6-7-31(22)12-19(15)27(23)33-13-26-29-20-4-3-17(28)10-21(20)30-26;/h2-5,8-12H,6-7,13-14H2,1H3,(H,29,30);1H/q+1;/p-1.

What are the key properties of 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride?

16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride has a molecular weight of 522.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-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 chloride is sourced from PubChem (CID 134145516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).