triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide

C41H50BrO3P — CID 122180224

About triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide

triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide (PubChem CID 122180224) has the molecular formula C41H50BrO3P and a molecular weight of 701.73 g/mol. Its IUPAC name is triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide.

Molecular Properties

• Compound Name: triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide
• PubChem CID: 122180224
• Molecular Formula: C41H50BrO3P
• Molecular Weight: 701.73 g/mol
• Exact Mass: 700.27
• IUPAC Name: triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide
• SMILES: C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(CC1=O)C2.[Br-]
• InChI: InChI=1S/C41H50O3P.BrH/c1-38-25-21-35-39(2)23-13-24-40(3,34(39)22-26-41(35,30-38)29-36(38)42)37(43)44-27-14-28-45(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33;/h4-12,15-20,34-35H,13-14,21-30H2,1-3H3;1H/q+1;/p-1/t34-,35-,38-,39+,40+,41-;/m0./s1
• InChIKey: WNDPNFIGPNNKAW-IWTAHXHMSA-M
• XLogP: 5.29
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.73
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide?

The IUPAC name of triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide (CID 122180224) is triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide.

What is the SMILES notation for triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide?

The canonical SMILES for triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide is C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)(CC1=O)C2.[Br-].

What is the InChIKey of triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide?

The InChIKey is WNDPNFIGPNNKAW-IWTAHXHMSA-M. The full InChI is InChI=1S/C41H50O3P.BrH/c1-38-25-21-35-39(2)23-13-24-40(3,34(39)22-26-41(35,30-38)29-36(38)42)37(43)44-27-14-28-45(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33;/h4-12,15-20,34-35H,13-14,21-30H2,1-3H3;1H/q+1;/p-1/t34-,35-,38-,39+,40+,41-;/m0./s1.

What are the key properties of triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide?

triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide has a molecular weight of 701.73 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide is sourced from PubChem (CID 122180224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).