triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium

C36H52N2O4+2 — CID 177226630

About triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium

triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium (PubChem CID 177226630) has the molecular formula C36H52N2O4+2 and a molecular weight of 576.82 g/mol. Its IUPAC name is triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium.

Molecular Properties

• Compound Name: triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium
• PubChem CID: 177226630
• Molecular Formula: C36H52N2O4+2
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.39
• IUPAC Name: triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium
• SMILES: CC[N+](CC)(CC)CC(=O)OCOC(C(=O)CCC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H52N2O4/c1-4-37(5-2,6-3)27-35(40)41-28-42-36(30-15-9-7-10-16-30,31-17-11-8-12-18-31)34(39)22-19-29-25-32-20-21-33(26-29)38(32)23-13-14-24-38/h7-12,15-18,29,32-33H,4-6,13-14,19-28H2,1-3H3/q+2
• InChIKey: LENBDOCBNFSORV-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium?

The IUPAC name of triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium (CID 177226630) is triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium.

What is the SMILES notation for triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium?

The canonical SMILES for triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium is CC[N+](CC)(CC)CC(=O)OCOC(C(=O)CCC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.

What is the InChIKey of triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium?

The InChIKey is LENBDOCBNFSORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O4/c1-4-37(5-2,6-3)27-35(40)41-28-42-36(30-15-9-7-10-16-30,31-17-11-8-12-18-31)34(39)22-19-29-25-32-20-21-33(26-29)38(32)23-13-14-24-38/h7-12,15-18,29,32-33H,4-6,13-14,19-28H2,1-3H3/q+2.

What are the key properties of triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium?

triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium has a molecular weight of 576.82 g/mol, XLogP of 6.22, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[2-oxo-2-[(2-oxo-1,1-diphenyl-4-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-ylbutoxy)methoxy]ethyl]azanium is sourced from PubChem (CID 177226630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).