17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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

C45H58ClN3O4 — CID 134146861

About 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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

17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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 134146861) has the molecular formula C45H58ClN3O4 and a molecular weight of 740.43 g/mol. Its IUPAC name is 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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: 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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: 134146861
• Molecular Formula: C45H58ClN3O4
• Molecular Weight: 740.43 g/mol
• Exact Mass: 739.41
• IUPAC Name: 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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: CCCCCCCCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-]
• InChI: InChI=1S/C45H58N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-48-39-22-19-18-21-38(39)46-44(48)32-50-45-37-31-47-27-25-35-29-42-43(52-33-51-42)30-36(35)40(47)28-34(37)23-24-41(45)49-2;/h18-19,21-24,28-31H,3-17,20,25-27,32-33H2,1-2H3;1H/q+1;/p-1
• InChIKey: YDJRKIFVDDIAFT-UHFFFAOYSA-M
• XLogP: 8.28
• TPSA: 58.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.43
LogP ≤ 5	8.28
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 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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 134146861) is 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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 CCCCCCCCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-].

What is the InChIKey of 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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 YDJRKIFVDDIAFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H58N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-48-39-22-19-18-21-38(39)46-44(48)32-50-45-37-31-47-27-25-35-29-42-43(52-33-51-42)30-36(35)40(47)28-34(37)23-24-41(45)49-2;/h18-19,21-24,28-31H,3-17,20,25-27,32-33H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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?

17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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 740.43 g/mol, XLogP of 8.28, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methoxy-16-[(1-octadecylbenzimidazol-2-yl)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 134146861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).