tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)

C33H66N6O12 — CID 139199805

IUPACtris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)
SMILESO=C([O-])N1CCC(O)CC1.O=C([O-])N1CCC(O)CC1.O=C([O-])N1CCC(O)CC1.OC1CC[NH2+]CC1.OC1CC[NH2+]CC1.OC1CC[NH2+]CC1
InChIInChI=1S/3C6H11NO3.3C5H11NO/c3*8-5-1-3-7(4-2-5)6(9)10;3*7-5-1-3-6-4-2-5/h3*5,8H,1-4H2,(H,9,10);3*5-7H,1-4H2
InChIKeyNQXCZBFDYSKALS-UHFFFAOYSA-N
MW738.92 g/mol
LogP-7.53
Rot. Bonds

About tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)

tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol) (PubChem CID 139199805) has the molecular formula C33H66N6O12 and a molecular weight of 738.92 g/mol. Its IUPAC name is tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol).

Molecular Properties

Compound Nametris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)
PubChem CID139199805
Molecular FormulaC33H66N6O12
Molecular Weight738.92 g/mol
Exact Mass738.47
IUPAC Nametris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)
SMILESO=C([O-])N1CCC(O)CC1.O=C([O-])N1CCC(O)CC1.O=C([O-])N1CCC(O)CC1.OC1CC[NH2+]CC1.OC1CC[NH2+]CC1.OC1CC[NH2+]CC1
InChIInChI=1S/3C6H11NO3.3C5H11NO/c3*8-5-1-3-7(4-2-5)6(9)10;3*7-5-1-3-6-4-2-5/h3*5,8H,1-4H2,(H,9,10);3*5-7H,1-4H2
InChIKeyNQXCZBFDYSKALS-UHFFFAOYSA-N
XLogP-7.53
TPSA301.32 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 5-7.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Related Compounds

Tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
CID 158247662
Tetrakis(carbon dioxide);ethanol;ethyl carbonate;hydrogen carbonate;bis(piperidine);bis(piperidine-1-carboxylate);tetrakis(piperidin-1-ium);hydrate
CID 160497054
1-(Isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate
CID 161066818

Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)?
The IUPAC name of tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol) (CID 139199805) is tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol).
What is the SMILES notation for tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)?
The canonical SMILES for tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol) is O=C([O-])N1CCC(O)CC1.O=C([O-])N1CCC(O)CC1.O=C([O-])N1CCC(O)CC1.OC1CC[NH2+]CC1.OC1CC[NH2+]CC1.OC1CC[NH2+]CC1.
What is the InChIKey of tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)?
The InChIKey is NQXCZBFDYSKALS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H11NO3.3C5H11NO/c3*8-5-1-3-7(4-2-5)6(9)10;3*7-5-1-3-6-4-2-5/h3*5,8H,1-4H2,(H,9,10);3*5-7H,1-4H2.
What are the key properties of tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)?
tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol) has a molecular weight of 738.92 g/mol, XLogP of -7.53, 0 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol) is sourced from PubChem (CID 139199805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).