2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid

C52H90N2O9 — CID 88524759

IUPAC2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid
SMILESCC1(C)CCCC(C)(C)[N+]1(C)C(CCCCCCCC(=O)[O-])(C(=O)[O-])[N+]1(C)C(C)(C)CCCC1(C)C.CCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C(=O)O)C(=O)O
InChIInChI=1S/C30H56N2O4.C22H34O5/c1-26(2)19-16-20-27(3,4)31(26,9)30(25(35)36,23-15-13-11-12-14-18-24(33)34)32(10)28(5,6)21-17-22-29(32,7)8;1-8-9-10-14(17(19(24)25)20(26)27)13-11-15(21(2,3)4)18(23)16(12-13)22(5,6)7/h11-23H2,1-10H3;11-12,14,17,23H,8-10H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyVYHJDDKPWDWVIR-UHFFFAOYSA-N
MW887.30 g/mol
LogP9.34
Rot. Bonds18

About 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid

2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid (PubChem CID 88524759) has the molecular formula C52H90N2O9 and a molecular weight of 887.30 g/mol. Its IUPAC name is 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid.

Molecular Properties

Compound Name2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid
PubChem CID88524759
Molecular FormulaC52H90N2O9
Molecular Weight887.30 g/mol
Exact Mass886.66
IUPAC Name2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid
SMILESCC1(C)CCCC(C)(C)[N+]1(C)C(CCCCCCCC(=O)[O-])(C(=O)[O-])[N+]1(C)C(C)(C)CCCC1(C)C.CCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C(=O)O)C(=O)O
InChIInChI=1S/C30H56N2O4.C22H34O5/c1-26(2)19-16-20-27(3,4)31(26,9)30(25(35)36,23-15-13-11-12-14-18-24(33)34)32(10)28(5,6)21-17-22-29(32,7)8;1-8-9-10-14(17(19(24)25)20(26)27)13-11-15(21(2,3)4)18(23)16(12-13)22(5,6)7/h11-23H2,1-10H3;11-12,14,17,23H,8-10H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyVYHJDDKPWDWVIR-UHFFFAOYSA-N
XLogP9.34
TPSA175.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.30
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate
CID 89228879
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylnonadecanoic acid
CID 57189094
2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol
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2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-octadecylsulfanylbutanoic acid
CID 87078130
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
calcium bis(14-phenyloctadecanoate)
CID 101320116

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid?
The IUPAC name of 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid (CID 88524759) is 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid.
What is the SMILES notation for 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid?
The canonical SMILES for 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid is CC1(C)CCCC(C)(C)[N+]1(C)C(CCCCCCCC(=O)[O-])(C(=O)[O-])[N+]1(C)C(C)(C)CCCC1(C)C.CCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid?
The InChIKey is VYHJDDKPWDWVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O4.C22H34O5/c1-26(2)19-16-20-27(3,4)31(26,9)30(25(35)36,23-15-13-11-12-14-18-24(33)34)32(10)28(5,6)21-17-22-29(32,7)8;1-8-9-10-14(17(19(24)25)20(26)27)13-11-15(21(2,3)4)18(23)16(12-13)22(5,6)7/h11-23H2,1-10H3;11-12,14,17,23H,8-10H2,1-7H3,(H,24,25)(H,26,27).
What are the key properties of 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid?
2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid has a molecular weight of 887.30 g/mol, XLogP of 9.34, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1,2,2,6,6-pentamethylpiperidin-1-ium-1-yl)decanedioate;2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioic acid is sourced from PubChem (CID 88524759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).