1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid

C44H81NO8 — CID 151111042

IUPAC1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)(C(=O)O)C(CCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C44H81NO8/c1-8-10-12-14-16-18-20-22-24-26-28-30-43(39(50)51,34-36(46)47)44(40(52)53,31-29-27-25-23-21-19-17-15-13-11-9-2)37(38(48)49)35-32-41(3,4)45(7)42(5,6)33-35/h35,37H,8-34H2,1-7H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)
InChIKeyMQDAHBAFQMRUDO-UHFFFAOYSA-N
MW752.13 g/mol
LogP11.61
Rot. Bonds32

About 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid

1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid (PubChem CID 151111042) has the molecular formula C44H81NO8 and a molecular weight of 752.13 g/mol. Its IUPAC name is 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Name1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid
PubChem CID151111042
Molecular FormulaC44H81NO8
Molecular Weight752.13 g/mol
Exact Mass751.60
IUPAC Name1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)(C(=O)O)C(CCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C44H81NO8/c1-8-10-12-14-16-18-20-22-24-26-28-30-43(39(50)51,34-36(46)47)44(40(52)53,31-29-27-25-23-21-19-17-15-13-11-9-2)37(38(48)49)35-32-41(3,4)45(7)42(5,6)33-35/h35,37H,8-34H2,1-7H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)
InChIKeyMQDAHBAFQMRUDO-UHFFFAOYSA-N
XLogP11.61
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.13
LogP ≤ 511.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid
CID 66650760
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
1,2,2,4,6,6-hexamethylpiperidine;octadecanoic acid
CID 21292200
2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid
CID 71059725
2,3-bis(1,2,2,3-tetramethylpiperidin-4-yl)-4-tridecylheptadecane-1,2,3,4-tetracarboxylic acid
CID 175445886
2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
CID 57303678
2-hydroxy-3-(13-methyltetradecyl)nonadecane-1,2,3-tricarboxylic acid
CID 88541344
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
butane-1,2,3,4-tetracarboxylic acid;1,2,2,6,6-pentamethylpiperidin-4-ol
CID 67948772
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
3-(2,3-dihydroxypropyl)-2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 87187841
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid?
The IUPAC name of 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid (CID 151111042) is 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid is CCCCCCCCCCCCCC(CC(=O)O)(C(=O)O)C(CCCCCCCCCCCCC)(C(=O)O)C(C(=O)O)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid?
The InChIKey is MQDAHBAFQMRUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81NO8/c1-8-10-12-14-16-18-20-22-24-26-28-30-43(39(50)51,34-36(46)47)44(40(52)53,31-29-27-25-23-21-19-17-15-13-11-9-2)37(38(48)49)35-32-41(3,4)45(7)42(5,6)33-35/h35,37H,8-34H2,1-7H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53).
What are the key properties of 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid?
1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid has a molecular weight of 752.13 g/mol, XLogP of 11.61, 32 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2,3-di(tridecyl)butane-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 151111042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).