spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride

C41H60ClNO5 — CID 172567484

About spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride (PubChem CID 172567484) has the molecular formula C41H60ClNO5 and a molecular weight of 682.39 g/mol. Its IUPAC name is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride.

Molecular Properties

• Compound Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride
• PubChem CID: 172567484
• Molecular Formula: C41H60ClNO5
• Molecular Weight: 682.39 g/mol
• Exact Mass: 681.42
• IUPAC Name: spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride
• SMILES: CCCCCCCCCCCCCCCOC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C41H60NO5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-31-45-40(44)47-41(34-23-16-14-17-24-34,35-25-18-15-19-26-35)39(43)46-38-32-36-27-28-37(33-38)42(36)29-20-21-30-42;/h14-19,23-26,36-38H,2-13,20-22,27-33H2,1H3;1H/q+1;/p-1
• InChIKey: KBGFTWHYCZWNPW-UHFFFAOYSA-M
• XLogP: 7.03
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.39
LogP ≤ 5	7.03
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride?

The IUPAC name of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride (CID 172567484) is spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride.

What is the SMILES notation for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride?

The canonical SMILES for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride is CCCCCCCCCCCCCCCOC(=O)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1.[Cl-].

What is the InChIKey of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride?

The InChIKey is KBGFTWHYCZWNPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H60NO5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-31-45-40(44)47-41(34-23-16-14-17-24-34,35-25-18-15-19-26-35)39(43)46-38-32-36-27-28-37(33-38)42(36)29-20-21-30-42;/h14-19,23-26,36-38H,2-13,20-22,27-33H2,1H3;1H/q+1;/p-1.

What are the key properties of spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride?

spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride has a molecular weight of 682.39 g/mol, XLogP of 7.03, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-pentadecoxycarbonyloxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 172567484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).