2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid

C59H98N2O4 — CID 70530619

IUPAC2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid
SMILESCCCCCCCCCCCCN1C(C)(C)CC(C(c2ccccc2)(C2CC(C)(C)N(CCCCCCCCCCCC)C(C)(C)C2)C(Cc2ccccc2)(C(=O)O)C(=O)O)CC1(C)C
InChIInChI=1S/C59H98N2O4/c1-11-13-15-17-19-21-23-25-27-35-41-60-54(3,4)44-50(45-55(60,5)6)59(49-39-33-30-34-40-49,58(52(62)63,53(64)65)43-48-37-31-29-32-38-48)51-46-56(7,8)61(57(9,10)47-51)42-36-28-26-24-22-20-18-16-14-12-2/h29-34,37-40,50-51H,11-28,35-36,41-47H2,1-10H3,(H,62,63)(H,64,65)
InChIKeyVHLKGHJHOPKQNJ-UHFFFAOYSA-N
MW899.44 g/mol
LogP15.70
Rot. Bonds30

About 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid

2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid (PubChem CID 70530619) has the molecular formula C59H98N2O4 and a molecular weight of 899.44 g/mol. Its IUPAC name is 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid
PubChem CID70530619
Molecular FormulaC59H98N2O4
Molecular Weight899.44 g/mol
Exact Mass898.75
IUPAC Name2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid
SMILESCCCCCCCCCCCCN1C(C)(C)CC(C(c2ccccc2)(C2CC(C)(C)N(CCCCCCCCCCCC)C(C)(C)C2)C(Cc2ccccc2)(C(=O)O)C(=O)O)CC1(C)C
InChIInChI=1S/C59H98N2O4/c1-11-13-15-17-19-21-23-25-27-35-41-60-54(3,4)44-50(45-55(60,5)6)59(49-39-33-30-34-40-49,58(52(62)63,53(64)65)43-48-37-31-29-32-38-48)51-46-56(7,8)61(57(9,10)47-51)42-36-28-26-24-22-20-18-16-14-12-2/h29-34,37-40,50-51H,11-28,35-36,41-47H2,1-10H3,(H,62,63)(H,64,65)
InChIKeyVHLKGHJHOPKQNJ-UHFFFAOYSA-N
XLogP15.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.44
LogP ≤ 515.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid?
The IUPAC name of 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid (CID 70530619) is 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid.
What is the SMILES notation for 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid?
The canonical SMILES for 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid is CCCCCCCCCCCCN1C(C)(C)CC(C(c2ccccc2)(C2CC(C)(C)N(CCCCCCCCCCCC)C(C)(C)C2)C(Cc2ccccc2)(C(=O)O)C(=O)O)CC1(C)C.
What is the InChIKey of 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid?
The InChIKey is VHLKGHJHOPKQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H98N2O4/c1-11-13-15-17-19-21-23-25-27-35-41-60-54(3,4)44-50(45-55(60,5)6)59(49-39-33-30-34-40-49,58(52(62)63,53(64)65)43-48-37-31-29-32-38-48)51-46-56(7,8)61(57(9,10)47-51)42-36-28-26-24-22-20-18-16-14-12-2/h29-34,37-40,50-51H,11-28,35-36,41-47H2,1-10H3,(H,62,63)(H,64,65).
What are the key properties of 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid?
2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid has a molecular weight of 899.44 g/mol, XLogP of 15.70, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[bis(1-dodecyl-2,2,6,6-tetramethylpiperidin-4-yl)-phenylmethyl]propanedioic acid is sourced from PubChem (CID 70530619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).