(17-methoxy-21-nonyl-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) octanoate chloride

C36H48ClNO5 — CID 71529289

About (17-methoxy-21-nonyl-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) octanoate chloride

(17-methoxy-21-nonyl-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) octanoate chloride (PubChem CID 71529289) has the molecular formula C36H48ClNO5 and a molecular weight of 610.24 g/mol. Its IUPAC name is (17-methoxy-21-nonyl-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) octanoate chloride.

Molecular Properties

• Compound Name: (17-methoxy-21-nonyl-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) octanoate chloride
• PubChem CID: 71529289
• Molecular Formula: C36H48ClNO5
• Molecular Weight: 610.24 g/mol
• Exact Mass: 609.32
• IUPAC Name: (17-methoxy-21-nonyl-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) octanoate chloride
• SMILES: CCCCCCCCCc1c2[n+](cc3c(OC(=O)CCCCCCC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-]
• InChI: InChI=1S/C36H48NO5.ClH/c1-4-6-8-10-11-13-14-16-28-27-18-19-31(39-3)36(42-34(38)17-15-12-9-7-5-2)30(27)24-37-21-20-26-22-32-33(41-25-40-32)23-29(26)35(28)37;/h18-19,22-24H,4-17,20-21,25H2,1-3H3;1H/q+1;/p-1
• InChIKey: UOAHVVDIAHLWGF-UHFFFAOYSA-M
• XLogP: 5.65
• TPSA: 57.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.24
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17-methoxy-21-nonyl-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) octanoate chloride?

The IUPAC name of (17-methoxy-21-nonyl-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) octanoate chloride (CID 71529289) is (17-methoxy-21-nonyl-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) octanoate chloride.

What is the SMILES notation for (17-methoxy-21-nonyl-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) octanoate chloride?

The canonical SMILES for (17-methoxy-21-nonyl-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) octanoate chloride is CCCCCCCCCc1c2[n+](cc3c(OC(=O)CCCCCCC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-].

What is the InChIKey of (17-methoxy-21-nonyl-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) octanoate chloride?

The InChIKey is UOAHVVDIAHLWGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H48NO5.ClH/c1-4-6-8-10-11-13-14-16-28-27-18-19-31(39-3)36(42-34(38)17-15-12-9-7-5-2)30(27)24-37-21-20-26-22-32-33(41-25-40-32)23-29(26)35(28)37;/h18-19,22-24H,4-17,20-21,25H2,1-3H3;1H/q+1;/p-1.

What are the key properties of (17-methoxy-21-nonyl-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) octanoate chloride?

(17-methoxy-21-nonyl-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) octanoate chloride has a molecular weight of 610.24 g/mol, XLogP of 5.65, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (17-methoxy-21-nonyl-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) octanoate chloride is sourced from PubChem (CID 71529289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).