(Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate

C55H82NO4P — CID 171471913

About (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate

(Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate (PubChem CID 171471913) has the molecular formula C55H82NO4P and a molecular weight of 852.24 g/mol. Its IUPAC name is (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate.

Molecular Properties

• Compound Name: (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate
• PubChem CID: 171471913
• Molecular Formula: C55H82NO4P
• Molecular Weight: 852.24 g/mol
• Exact Mass: 851.60
• IUPAC Name: (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate
• SMILES: CC1(C)CC(C(=O)OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)N1CCCCCCCC/C=C\CCCCCCCC(=O)[O-]
• InChI: InChI=1S/C55H82NO4P/c1-54(2)47-51(55(3,4)56(54)44-34-21-17-13-11-9-7-5-6-8-10-12-16-20-33-43-52(57)58)53(59)60-45-35-22-18-14-15-19-23-36-46-61(48-37-27-24-28-38-48,49-39-29-25-30-40-49)50-41-31-26-32-42-50/h5-6,24-32,37-42,51H,7-23,33-36,43-47H2,1-4H3/b6-5-
• InChIKey: VBDKIOPMKZRALX-WAYWQWQTSA-N
• XLogP: 12.29
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.24
LogP ≤ 5	12.29
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate?

The IUPAC name of (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate (CID 171471913) is (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate.

What is the SMILES notation for (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate?

The canonical SMILES for (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate is CC1(C)CC(C(=O)OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)N1CCCCCCCC/C=C\CCCCCCCC(=O)[O-].

What is the InChIKey of (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate?

The InChIKey is VBDKIOPMKZRALX-WAYWQWQTSA-N. The full InChI is InChI=1S/C55H82NO4P/c1-54(2)47-51(55(3,4)56(54)44-34-21-17-13-11-9-7-5-6-8-10-12-16-20-33-43-52(57)58)53(59)60-45-35-22-18-14-15-19-23-36-46-61(48-37-27-24-28-38-48,49-39-29-25-30-40-49)50-41-31-26-32-42-50/h5-6,24-32,37-42,51H,7-23,33-36,43-47H2,1-4H3/b6-5-.

What are the key properties of (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate?

(Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate has a molecular weight of 852.24 g/mol, XLogP of 12.29, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-18-[2,2,5,5-tetramethyl-3-(10-triphenylphosphaniumyldecoxycarbonyl)pyrrolidin-1-yl]octadec-9-enoate is sourced from PubChem (CID 171471913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).