2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid

C54H100N2O8 — CID 154186803

IUPAC2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CC1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C54H100N2O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-52(36-34-32-30-28-26-24-22-20-18-16-14-2,39-42-37-48(3,4)55(11)49(5,6)38-42)54(47(63)64,53(44(57)58,45(59)60)46(61)62)43-40-50(7,8)56(12)51(9,10)41-43/h42-43H,13-41H2,1-12H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyLJDUHUCHKKAVDN-UHFFFAOYSA-N
MW905.40 g/mol
LogP13.87
Rot. Bonds33

About 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid

2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid (PubChem CID 154186803) has the molecular formula C54H100N2O8 and a molecular weight of 905.40 g/mol. Its IUPAC name is 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid.

Molecular Properties

Compound Name2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid
PubChem CID154186803
Molecular FormulaC54H100N2O8
Molecular Weight905.40 g/mol
Exact Mass904.75
IUPAC Name2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CC1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C54H100N2O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-52(36-34-32-30-28-26-24-22-20-18-16-14-2,39-42-37-48(3,4)55(11)49(5,6)38-42)54(47(63)64,53(44(57)58,45(59)60)46(61)62)43-40-50(7,8)56(12)51(9,10)41-43/h42-43H,13-41H2,1-12H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKeyLJDUHUCHKKAVDN-UHFFFAOYSA-N
XLogP13.87
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.40
LogP ≤ 513.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid with MolForge

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Related Compounds

4-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)heptadecyl]-1,2,2,6,6-pentamethylpiperidine;carboxy carboxyoxycarbonyl carbonate
CID 87947023
2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid
CID 71059725
3-(2,2,6,6-tetramethylpiperidin-4-yl)-3-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-2-tridecylhexadecane-1,1,1,2-tetracarboxylic acid
CID 23497897
2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid
CID 66650760
1,2,2,4,6,6-hexamethylpiperidine;octadecanoic acid
CID 21292200
2,2-bis(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)decanoic acid
CID 157140421
1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid
CID 151111042
1,1,2,3-tetrakis(1,2,2,6,6-pentamethylpiperidin-4-yl)butane-1,2,3,4-tetracarboxylic acid
CID 22035406
2-butyl-2-dipropylsilylnonanoic acid
CID 150316486
2-ethyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)hexanoic acid
CID 68877413
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-oxononanoate
CID 122576180
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid?
The IUPAC name of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid (CID 154186803) is 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid.
What is the SMILES notation for 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid?
The canonical SMILES for 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)(CC1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)(C1CC(C)(C)N(C)C(C)(C)C1)C(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid?
The InChIKey is LJDUHUCHKKAVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H100N2O8/c1-13-15-17-19-21-23-25-27-29-31-33-35-52(36-34-32-30-28-26-24-22-20-18-16-14-2,39-42-37-48(3,4)55(11)49(5,6)38-42)54(47(63)64,53(44(57)58,45(59)60)46(61)62)43-40-50(7,8)56(12)51(9,10)41-43/h42-43H,13-41H2,1-12H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64).
What are the key properties of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid?
2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid has a molecular weight of 905.40 g/mol, XLogP of 13.87, 33 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-[(1,2,2,6,6-pentamethylpiperidin-4-yl)methyl]-3-tridecylhexadecane-1,1,1,2-tetracarboxylic acid is sourced from PubChem (CID 154186803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).