5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C30H51NO6Si — CID 59806430

IUPAC5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCN(CC)CCOC(=O)C(C)(CC(C)(C)C(=O)O[Si](C)(C)C)CC(C)(CC)C(=O)OCc1ccccc1
InChIInChI=1S/C30H51NO6Si/c1-11-29(6,26(33)36-21-24-17-15-14-16-18-24)23-30(7,27(34)35-20-19-31(12-2)13-3)22-28(4,5)25(32)37-38(8,9)10/h14-18H,11-13,19-23H2,1-10H3
InChIKeyGRRYONSMDGMEMY-UHFFFAOYSA-N
MW549.83 g/mol
LogP6.22
Rot. Bonds16

About 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 59806430) has the molecular formula C30H51NO6Si and a molecular weight of 549.83 g/mol. Its IUPAC name is 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID59806430
Molecular FormulaC30H51NO6Si
Molecular Weight549.83 g/mol
Exact Mass549.35
IUPAC Name5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCN(CC)CCOC(=O)C(C)(CC(C)(C)C(=O)O[Si](C)(C)C)CC(C)(CC)C(=O)OCc1ccccc1
InChIInChI=1S/C30H51NO6Si/c1-11-29(6,26(33)36-21-24-17-15-14-16-18-24)23-30(7,27(34)35-20-19-31(12-2)13-3)22-28(4,5)25(32)37-38(8,9)10/h14-18H,11-13,19-23H2,1-10H3
InChIKeyGRRYONSMDGMEMY-UHFFFAOYSA-N
XLogP6.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.83
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 59806430) is 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCN(CC)CCOC(=O)C(C)(CC(C)(C)C(=O)O[Si](C)(C)C)CC(C)(CC)C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is GRRYONSMDGMEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO6Si/c1-11-29(6,26(33)36-21-24-17-15-14-16-18-24)23-30(7,27(34)35-20-19-31(12-2)13-3)22-28(4,5)25(32)37-38(8,9)10/h14-18H,11-13,19-23H2,1-10H3.
What are the key properties of 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 549.83 g/mol, XLogP of 6.22, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-[2-(diethylamino)ethyl] 1-O-trimethylsilyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59806430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).