[4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium

C44H70NO5Si+ — CID 10123179

IUPAC[4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O[Si](CCc2ccc(C[N+](C)(C)C)cc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C44H70NO5Si/c1-10-11-30-44(5,48)31-19-23-39-38(22-17-12-13-18-24-42(47)49-9)40(46)33-41(39)50-51(43(2,3)4,37-20-15-14-16-21-37)32-29-35-25-27-36(28-26-35)34-45(6,7)8/h14-16,19-21,23,25-28,38-39,41,48H,10-13,17-18,22,24,29-34H2,1-9H3/q+1/b23-19+/t38-,39-,41-,44?,51?/m1/s1
InChIKeyIMTWDGJWGFZZQL-OMYATZDOSA-N
MW721.13 g/mol
LogP9.08
Rot. Bonds21

About [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium

[4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium (PubChem CID 10123179) has the molecular formula C44H70NO5Si+ and a molecular weight of 721.13 g/mol. Its IUPAC name is [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium
PubChem CID10123179
Molecular FormulaC44H70NO5Si+
Molecular Weight721.13 g/mol
Exact Mass720.50
IUPAC Name[4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O[Si](CCc2ccc(C[N+](C)(C)C)cc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C44H70NO5Si/c1-10-11-30-44(5,48)31-19-23-39-38(22-17-12-13-18-24-42(47)49-9)40(46)33-41(39)50-51(43(2,3)4,37-20-15-14-16-21-37)32-29-35-25-27-36(28-26-35)34-45(6,7)8/h14-16,19-21,23,25-28,38-39,41,48H,10-13,17-18,22,24,29-34H2,1-9H3/q+1/b23-19+/t38-,39-,41-,44?,51?/m1/s1
InChIKeyIMTWDGJWGFZZQL-OMYATZDOSA-N
XLogP9.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.13
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium (CID 10123179) is [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium is CCCCC(C)(O)C/C=C/[C@H]1[C@H](O[Si](CCc2ccc(C[N+](C)(C)C)cc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium?
The InChIKey is IMTWDGJWGFZZQL-OMYATZDOSA-N. The full InChI is InChI=1S/C44H70NO5Si/c1-10-11-30-44(5,48)31-19-23-39-38(22-17-12-13-18-24-42(47)49-9)40(46)33-41(39)50-51(43(2,3)4,37-20-15-14-16-21-37)32-29-35-25-27-36(28-26-35)34-45(6,7)8/h14-16,19-21,23,25-28,38-39,41,48H,10-13,17-18,22,24,29-34H2,1-9H3/q+1/b23-19+/t38-,39-,41-,44?,51?/m1/s1.
What are the key properties of [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium?
[4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium has a molecular weight of 721.13 g/mol, XLogP of 9.08, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 10123179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).