18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride

C29H36ClNO4 — CID 71529337

About 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride

18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride (PubChem CID 71529337) has the molecular formula C29H36ClNO4 and a molecular weight of 498.06 g/mol. Its IUPAC name is 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride.

Molecular Properties

• Compound Name: 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride
• PubChem CID: 71529337
• Molecular Formula: C29H36ClNO4
• Molecular Weight: 498.06 g/mol
• Exact Mass: 497.23
• IUPAC Name: 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride
• SMILES: CCCCCCCCCc1c2[n+](cc3c(O)c(OC)ccc13)CCc1cc3c(cc1-2)OCCO3.[Cl-]
• InChI: InChI=1S/C29H35NO4.ClH/c1-3-4-5-6-7-8-9-10-22-21-11-12-25(32-2)29(31)24(21)19-30-14-13-20-17-26-27(34-16-15-33-26)18-23(20)28(22)30;/h11-12,17-19H,3-10,13-16H2,1-2H3;1H
• InChIKey: GYMOHAWGJMVVGC-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 51.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.06
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride?

The IUPAC name of 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride (CID 71529337) is 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride.

What is the SMILES notation for 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride?

The canonical SMILES for 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride is CCCCCCCCCc1c2[n+](cc3c(O)c(OC)ccc13)CCc1cc3c(cc1-2)OCCO3.[Cl-].

What is the InChIKey of 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride?

The InChIKey is GYMOHAWGJMVVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4.ClH/c1-3-4-5-6-7-8-9-10-22-21-11-12-25(32-2)29(31)24(21)19-30-14-13-20-17-26-27(34-16-15-33-26)18-23(20)28(22)30;/h11-12,17-19H,3-10,13-16H2,1-2H3;1H.

What are the key properties of 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride?

18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride has a molecular weight of 498.06 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methoxy-22-nonyl-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaen-17-ol chloride is sourced from PubChem (CID 71529337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).