16-[(1-hexadecylbenzimidazol-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

C43H54ClN3O4 — CID 134143145

About 16-[(1-hexadecylbenzimidazol-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-[(1-hexadecylbenzimidazol-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 134143145) has the molecular formula C43H54ClN3O4 and a molecular weight of 712.38 g/mol. Its IUPAC name is 16-[(1-hexadecylbenzimidazol-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-[(1-hexadecylbenzimidazol-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: 134143145
• Molecular Formula: C43H54ClN3O4
• Molecular Weight: 712.38 g/mol
• Exact Mass: 711.38
• IUPAC Name: 16-[(1-hexadecylbenzimidazol-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: CCCCCCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
• InChI: InChI=1S/C43H54N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-46-37-20-17-16-19-36(37)44-42(46)30-48-43-35-29-45-25-23-33-27-40-41(50-31-49-40)28-34(33)38(45)26-32(35)21-22-39(43)47-2;/h16-17,19-22,26-29H,3-15,18,23-25,30-31H2,1-2H3;1H/q+1;/p-1
• InChIKey: PBCPOJGDTWRWAX-UHFFFAOYSA-M
• XLogP: 7.50
• TPSA: 58.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.38
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(1-hexadecylbenzimidazol-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-[(1-hexadecylbenzimidazol-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 134143145) is 16-[(1-hexadecylbenzimidazol-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-[(1-hexadecylbenzimidazol-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-[(1-hexadecylbenzimidazol-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 CCCCCCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-].

What is the InChIKey of 16-[(1-hexadecylbenzimidazol-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 PBCPOJGDTWRWAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H54N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-46-37-20-17-16-19-36(37)44-42(46)30-48-43-35-29-45-25-23-33-27-40-41(50-31-49-40)28-34(33)38(45)26-32(35)21-22-39(43)47-2;/h16-17,19-22,26-29H,3-15,18,23-25,30-31H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 16-[(1-hexadecylbenzimidazol-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-[(1-hexadecylbenzimidazol-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 712.38 g/mol, XLogP of 7.50, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(1-hexadecylbenzimidazol-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 134143145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).