[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 chloride

C44H70ClNO5Si — CID 10123178

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 chloride
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.[Cl-]
InChIInChI=1S/C44H70NO5Si.ClH/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;1H/q+1;/p-1/b23-19+;/t38-,39-,41-,44?,51?;/m1./s1
InChIKeyHMSAMIXGUFOIAJ-QXFXPEGASA-M
MW756.58 g/mol
LogP6.08
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 chloride

[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 chloride (PubChem CID 10123178) has the molecular formula C44H70ClNO5Si and a molecular weight of 756.58 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 chloride.

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 chloride
PubChem CID10123178
Molecular FormulaC44H70ClNO5Si
Molecular Weight756.58 g/mol
Exact Mass755.47
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 chloride
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.[Cl-]
InChIInChI=1S/C44H70NO5Si.ClH/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;1H/q+1;/p-1/b23-19+;/t38-,39-,41-,44?,51?;/m1./s1
InChIKeyHMSAMIXGUFOIAJ-QXFXPEGASA-M
XLogP6.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.58
LogP ≤ 56.08
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'}

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Related Compounds

CID 53665060
CID 53665060
CID 54024342
CID 54024342
CID 59899104
CID 59899104
CID 59899105
CID 59899105
CID 59899107
CID 59899107
CID 91051312
CID 91051312
CID 91801916
CID 91801916
CID 159463587
CID 159463587
CID 161970673
CID 161970673
CID 9852850
CID 9852850
CID 9852851
CID 9852851
CID 10123179
CID 10123179

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 chloride?
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 chloride (CID 10123178) 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 chloride.
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 chloride?
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 chloride 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.[Cl-].
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 chloride?
The InChIKey is HMSAMIXGUFOIAJ-QXFXPEGASA-M. The full InChI is InChI=1S/C44H70NO5Si.ClH/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;1H/q+1;/p-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 chloride?
[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 chloride has a molecular weight of 756.58 g/mol, XLogP of 6.08, 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 chloride is sourced from PubChem (CID 10123178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).