2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid

C36H60N2O4 — CID 54188007

IUPAC2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid
SMILESCCC1(C)CC(C(CC(Cc2ccccc2)(C(=O)O)C(=O)O)C2CC(C)(CC)NC(C)(CC)C2C)C(C)C(C)(CC)N1
InChIInChI=1S/C36H60N2O4/c1-11-32(7)21-27(24(5)34(9,13-3)37-32)29(28-22-33(8,12-2)38-35(10,14-4)25(28)6)23-36(30(39)40,31(41)42)20-26-18-16-15-17-19-26/h15-19,24-25,27-29,37-38H,11-14,20-23H2,1-10H3,(H,39,40)(H,41,42)
InChIKeyPGMFRUAHJFQDJD-UHFFFAOYSA-N
MW584.89 g/mol
LogP7.56
Rot. Bonds12

About 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid

2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid (PubChem CID 54188007) has the molecular formula C36H60N2O4 and a molecular weight of 584.89 g/mol. Its IUPAC name is 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid
PubChem CID54188007
Molecular FormulaC36H60N2O4
Molecular Weight584.89 g/mol
Exact Mass584.46
IUPAC Name2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid
SMILESCCC1(C)CC(C(CC(Cc2ccccc2)(C(=O)O)C(=O)O)C2CC(C)(CC)NC(C)(CC)C2C)C(C)C(C)(CC)N1
InChIInChI=1S/C36H60N2O4/c1-11-32(7)21-27(24(5)34(9,13-3)37-32)29(28-22-33(8,12-2)38-35(10,14-4)25(28)6)23-36(30(39)40,31(41)42)20-26-18-16-15-17-19-26/h15-19,24-25,27-29,37-38H,11-14,20-23H2,1-10H3,(H,39,40)(H,41,42)
InChIKeyPGMFRUAHJFQDJD-UHFFFAOYSA-N
XLogP7.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid?
The IUPAC name of 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid (CID 54188007) is 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid.
What is the SMILES notation for 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid?
The canonical SMILES for 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid is CCC1(C)CC(C(CC(Cc2ccccc2)(C(=O)O)C(=O)O)C2CC(C)(CC)NC(C)(CC)C2C)C(C)C(C)(CC)N1.
What is the InChIKey of 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid?
The InChIKey is PGMFRUAHJFQDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O4/c1-11-32(7)21-27(24(5)34(9,13-3)37-32)29(28-22-33(8,12-2)38-35(10,14-4)25(28)6)23-36(30(39)40,31(41)42)20-26-18-16-15-17-19-26/h15-19,24-25,27-29,37-38H,11-14,20-23H2,1-10H3,(H,39,40)(H,41,42).
What are the key properties of 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid?
2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid has a molecular weight of 584.89 g/mol, XLogP of 7.56, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[2,2-bis(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)ethyl]propanedioic acid is sourced from PubChem (CID 54188007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).