(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride

C34H46ClNO5 — CID 172566690

About (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride

(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride (PubChem CID 172566690) has the molecular formula C34H46ClNO5 and a molecular weight of 584.20 g/mol. Its IUPAC name is (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride.

Molecular Properties

• Compound Name: (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride
• PubChem CID: 172566690
• Molecular Formula: C34H46ClNO5
• Molecular Weight: 584.20 g/mol
• Exact Mass: 583.31
• IUPAC Name: (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride
• SMILES: CCCCCCCC(=O)OCOC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C34H46NO5.ClH/c1-2-3-4-5-12-19-32(36)38-26-39-34(27-15-8-6-9-16-27,28-17-10-7-11-18-28)33(37)40-31-24-29-20-21-30(25-31)35(29)22-13-14-23-35;/h6-11,15-18,29-31H,2-5,12-14,19-26H2,1H3;1H/q+1;/p-1
• InChIKey: DALKHACNRGLCFZ-UHFFFAOYSA-M
• XLogP: 3.66
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.20
LogP ≤ 5	3.66
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride?

The IUPAC name of (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride (CID 172566690) is (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride.

What is the SMILES notation for (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride?

The canonical SMILES for (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride is CCCCCCCC(=O)OCOC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-].

What is the InChIKey of (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride?

The InChIKey is DALKHACNRGLCFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H46NO5.ClH/c1-2-3-4-5-12-19-32(36)38-26-39-34(27-15-8-6-9-16-27,28-17-10-7-11-18-28)33(37)40-31-24-29-20-21-30(25-31)35(29)22-13-14-23-35;/h6-11,15-18,29-31H,2-5,12-14,19-26H2,1H3;1H/q+1;/p-1.

What are the key properties of (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride?

(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride has a molecular weight of 584.20 g/mol, XLogP of 3.66, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)methyl octanoate chloride is sourced from PubChem (CID 172566690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).