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-ol chloride

C28H34ClNO4 — CID 71529188

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-ol 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-ol chloride (PubChem CID 71529188) has the molecular formula C28H34ClNO4 and a molecular weight of 484.04 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-ol 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-ol chloride
• PubChem CID: 71529188
• Molecular Formula: C28H34ClNO4
• Molecular Weight: 484.04 g/mol
• Exact Mass: 483.22
• 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-ol chloride
• SMILES: CCCCCCCCCc1c2[n+](cc3c(O)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-]
• InChI: InChI=1S/C28H33NO4.ClH/c1-3-4-5-6-7-8-9-10-21-20-11-12-24(31-2)28(30)23(20)17-29-14-13-19-15-25-26(33-18-32-25)16-22(19)27(21)29;/h11-12,15-17H,3-10,13-14,18H2,1-2H3;1H
• InChIKey: HTZWIZOPDKXYSH-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 51.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.04
LogP ≤ 5	3.09
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 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-ol 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-ol chloride (CID 71529188) 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-ol 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-ol 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-ol chloride is CCCCCCCCCc1c2[n+](cc3c(O)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-ol chloride?

The InChIKey is HTZWIZOPDKXYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4.ClH/c1-3-4-5-6-7-8-9-10-21-20-11-12-24(31-2)28(30)23(20)17-29-14-13-19-15-25-26(33-18-32-25)16-22(19)27(21)29;/h11-12,15-17H,3-10,13-14,18H2,1-2H3;1H.

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-ol 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-ol chloride has a molecular weight of 484.04 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-ol chloride is sourced from PubChem (CID 71529188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).