2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid

C30H56N2O4 — CID 21330311

IUPAC2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid
SMILESCCC1(C)CC(C(CC(=O)O)(C(=O)O)C2CC(C)(CC)N(C)C(C)(CC)C2C)C(C)C(C)(CC)N1C
InChIInChI=1S/C30H56N2O4/c1-13-26(7)17-22(20(5)28(9,15-3)31(26)11)30(25(35)36,19-24(33)34)23-18-27(8,14-2)32(12)29(10,16-4)21(23)6/h20-23H,13-19H2,1-12H3,(H,33,34)(H,35,36)
InChIKeyKABILTOPVKXMSN-UHFFFAOYSA-N
MW508.79 g/mol
LogP6.38
Rot. Bonds9

About 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid

2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid (PubChem CID 21330311) has the molecular formula C30H56N2O4 and a molecular weight of 508.79 g/mol. Its IUPAC name is 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid
PubChem CID21330311
Molecular FormulaC30H56N2O4
Molecular Weight508.79 g/mol
Exact Mass508.42
IUPAC Name2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid
SMILESCCC1(C)CC(C(CC(=O)O)(C(=O)O)C2CC(C)(CC)N(C)C(C)(CC)C2C)C(C)C(C)(CC)N1C
InChIInChI=1S/C30H56N2O4/c1-13-26(7)17-22(20(5)28(9,15-3)31(26)11)30(25(35)36,19-24(33)34)23-18-27(8,14-2)32(12)29(10,16-4)21(23)6/h20-23H,13-19H2,1-12H3,(H,33,34)(H,35,36)
InChIKeyKABILTOPVKXMSN-UHFFFAOYSA-N
XLogP6.38
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid?
The IUPAC name of 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid (CID 21330311) is 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid.
What is the SMILES notation for 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid?
The canonical SMILES for 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid is CCC1(C)CC(C(CC(=O)O)(C(=O)O)C2CC(C)(CC)N(C)C(C)(CC)C2C)C(C)C(C)(CC)N1C.
What is the InChIKey of 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid?
The InChIKey is KABILTOPVKXMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O4/c1-13-26(7)17-22(20(5)28(9,15-3)31(26)11)30(25(35)36,19-24(33)34)23-18-27(8,14-2)32(12)29(10,16-4)21(23)6/h20-23H,13-19H2,1-12H3,(H,33,34)(H,35,36).
What are the key properties of 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid?
2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid has a molecular weight of 508.79 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,6-diethyl-1,2,3,6-tetramethylpiperidin-4-yl)butanedioic acid is sourced from PubChem (CID 21330311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).