2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol)

C36H71N3O10 — CID 66868143

IUPAC2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol)
SMILESC[NH+]1C(C)(C)CC(O)CC1(C)C.C[NH+]1C(C)(C)CC(O)CC1(C)C.C[NH+]1C(C)(C)CC(O)CC1(C)C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C10H21NO.C6H8O7/c3*1-9(2)6-8(12)7-10(3,4)11(9)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*8,12H,6-7H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYZOYCEJFGBMHNJ-UHFFFAOYSA-N
MW705.98 g/mol
LogP-4.61
Rot. Bonds5

About 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol)

2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol) (PubChem CID 66868143) has the molecular formula C36H71N3O10 and a molecular weight of 705.98 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol).

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol)
PubChem CID66868143
Molecular FormulaC36H71N3O10
Molecular Weight705.98 g/mol
Exact Mass705.51
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol)
SMILESC[NH+]1C(C)(C)CC(O)CC1(C)C.C[NH+]1C(C)(C)CC(O)CC1(C)C.C[NH+]1C(C)(C)CC(O)CC1(C)C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C10H21NO.C6H8O7/c3*1-9(2)6-8(12)7-10(3,4)11(9)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*8,12H,6-7H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYZOYCEJFGBMHNJ-UHFFFAOYSA-N
XLogP-4.61
TPSA214.63 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.98
LogP ≤ 5-4.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol
CID 6992729
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
hydrogen sulfate;1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol
CID 66868010
trisodium;carbon dioxide;2-hydroxypropane-1,2,3-tricarboxylate
CID 160746218
2-hydroxypropane-1,2,3-tricarboxylate;nickel(3+);dihydrate
CID 160518842
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
CID 86269183
bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(lead(2+));trihydrate
CID 2735068

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol)?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol) (CID 66868143) is 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol).
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol)?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol) is C[NH+]1C(C)(C)CC(O)CC1(C)C.C[NH+]1C(C)(C)CC(O)CC1(C)C.C[NH+]1C(C)(C)CC(O)CC1(C)C.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol)?
The InChIKey is YZOYCEJFGBMHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H21NO.C6H8O7/c3*1-9(2)6-8(12)7-10(3,4)11(9)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*8,12H,6-7H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol)?
2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol) has a molecular weight of 705.98 g/mol, XLogP of -4.61, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylate;tris(1,2,2,6,6-pentamethylpiperidin-1-ium-4-ol) is sourced from PubChem (CID 66868143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).