[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium

C20H40N4O4+2 — CID 163181563

IUPAC[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium
SMILESOCC1OC(C[NH2+]C2CCOCC2)C(N2CCN(C3CCCC[NH2+]3)CC2)C1O
InChIInChI=1S/C20H38N4O4/c25-14-17-20(26)19(16(28-17)13-22-15-4-11-27-12-5-15)24-9-7-23(8-10-24)18-3-1-2-6-21-18/h15-22,25-26H,1-14H2/p+2
InChIKeyOJKAQRQDOUIRIS-UHFFFAOYSA-P
MW400.56 g/mol
LogP-3.09
Rot. Bonds6

About [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium

[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium (PubChem CID 163181563) has the molecular formula C20H40N4O4+2 and a molecular weight of 400.56 g/mol. Its IUPAC name is [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium.

Molecular Properties

Compound Name[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium
PubChem CID163181563
Molecular FormulaC20H40N4O4+2
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Name[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium
SMILESOCC1OC(C[NH2+]C2CCOCC2)C(N2CCN(C3CCCC[NH2+]3)CC2)C1O
InChIInChI=1S/C20H38N4O4/c25-14-17-20(26)19(16(28-17)13-22-15-4-11-27-12-5-15)24-9-7-23(8-10-24)18-3-1-2-6-21-18/h15-22,25-26H,1-14H2/p+2
InChIKeyOJKAQRQDOUIRIS-UHFFFAOYSA-P
XLogP-3.09
TPSA98.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 5-3.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorocyclohexyl)methyl-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]azanium
CID 163140575
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide
CID 163173261
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-piperidin-1-yloxolan-3-ol;dihydrochloride
CID 146118858
(2S,3R,4S,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-morpholin-4-yloxolan-3-ol
CID 131632101
2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163181564
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-morpholin-4-yl-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 28961377
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide
CID 163132593
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]-2-methoxyacetamide;hydrochloride
CID 146118565
2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163141898
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)oxolan-3-ol
CID 28962406
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961412
5-[[(3-chlorocyclohexyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 163135787

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium?
The IUPAC name of [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium (CID 163181563) is [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium.
What is the SMILES notation for [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium?
The canonical SMILES for [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium is OCC1OC(C[NH2+]C2CCOCC2)C(N2CCN(C3CCCC[NH2+]3)CC2)C1O.
What is the InChIKey of [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium?
The InChIKey is OJKAQRQDOUIRIS-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H38N4O4/c25-14-17-20(26)19(16(28-17)13-22-15-4-11-27-12-5-15)24-9-7-23(8-10-24)18-3-1-2-6-21-18/h15-22,25-26H,1-14H2/p+2.
What are the key properties of [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium?
[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium has a molecular weight of 400.56 g/mol, XLogP of -3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium is sourced from PubChem (CID 163181563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).