[4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium

C41H72NO5Si+ — CID 91801916

IUPAC[4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium
SMILESCCCCC(C)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](CCc1ccc(C[N+](C)(C)C)cc1)(CC(C)C)C(C)C
InChIInChI=1S/C41H72NO5Si/c1-11-12-26-41(6,27-17-19-37-36(38(43)29-39(37)44)18-15-13-14-16-20-40(45)46-10)47-48(33(4)5,31-32(2)3)28-25-34-21-23-35(24-22-34)30-42(7,8)9/h17,19,21-24,32-33,36-37,39,44H,11-16,18,20,25-31H2,1-10H3/q+1/t36-,37-,39-,41?,48?/m1/s1
InChIKeyAVZKLILRKCHELA-IBKLXVEJSA-N
MW687.12 g/mol
LogP9.44
Rot. Bonds23

About [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium

[4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium (PubChem CID 91801916) has the molecular formula C41H72NO5Si+ and a molecular weight of 687.12 g/mol. Its IUPAC name is [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium
PubChem CID91801916
Molecular FormulaC41H72NO5Si+
Molecular Weight687.12 g/mol
Exact Mass686.52
IUPAC Name[4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium
SMILESCCCCC(C)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](CCc1ccc(C[N+](C)(C)C)cc1)(CC(C)C)C(C)C
InChIInChI=1S/C41H72NO5Si/c1-11-12-26-41(6,27-17-19-37-36(38(43)29-39(37)44)18-15-13-14-16-20-40(45)46-10)47-48(33(4)5,31-32(2)3)28-25-34-21-23-35(24-22-34)30-42(7,8)9/h17,19,21-24,32-33,36-37,39,44H,11-16,18,20,25-31H2,1-10H3/q+1/t36-,37-,39-,41?,48?/m1/s1
InChIKeyAVZKLILRKCHELA-IBKLXVEJSA-N
XLogP9.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.12
LogP ≤ 59.44
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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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium?
The IUPAC name of [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium (CID 91801916) is [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium is CCCCC(C)(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](CCc1ccc(C[N+](C)(C)C)cc1)(CC(C)C)C(C)C.
What is the InChIKey of [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium?
The InChIKey is AVZKLILRKCHELA-IBKLXVEJSA-N. The full InChI is InChI=1S/C41H72NO5Si/c1-11-12-26-41(6,27-17-19-37-36(38(43)29-39(37)44)18-15-13-14-16-20-40(45)46-10)47-48(33(4)5,31-32(2)3)28-25-34-21-23-35(24-22-34)30-42(7,8)9/h17,19,21-24,32-33,36-37,39,44H,11-16,18,20,25-31H2,1-10H3/q+1/t36-,37-,39-,41?,48?/m1/s1.
What are the key properties of [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium?
[4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium has a molecular weight of 687.12 g/mol, XLogP of 9.44, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[1-[(1R,2R,5R)-5-hydroxy-2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentyl]-4-methyloct-1-en-4-yl]oxy-(2-methylpropyl)-propan-2-ylsilyl]ethyl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 91801916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).