6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride

C17H38Cl2N2O10 — CID 138560502

IUPAC6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride
SMILESCl.Cl.OCC(O)C(O)C(O)C(O)CN(CC(O)C(O)C(O)C(O)CO)C1CCNCC1
InChIInChI=1S/C17H36N2O10.2ClH/c20-7-12(24)16(28)14(26)10(22)5-19(9-1-3-18-4-2-9)6-11(23)15(27)17(29)13(25)8-21;;/h9-18,20-29H,1-8H2;2*1H
InChIKeyIKIFHQBUQMTSBC-UHFFFAOYSA-N
MW501.40 g/mol
LogP-5.24
Rot. Bonds13

About 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride

6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride (PubChem CID 138560502) has the molecular formula C17H38Cl2N2O10 and a molecular weight of 501.40 g/mol. Its IUPAC name is 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride.

Molecular Properties

Compound Name6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride
PubChem CID138560502
Molecular FormulaC17H38Cl2N2O10
Molecular Weight501.40 g/mol
Exact Mass500.19
IUPAC Name6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride
SMILESCl.Cl.OCC(O)C(O)C(O)C(O)CN(CC(O)C(O)C(O)C(O)CO)C1CCNCC1
InChIInChI=1S/C17H36N2O10.2ClH/c20-7-12(24)16(28)14(26)10(22)5-19(9-1-3-18-4-2-9)6-11(23)15(27)17(29)13(25)8-21;;/h9-18,20-29H,1-8H2;2*1H
InChIKeyIKIFHQBUQMTSBC-UHFFFAOYSA-N
XLogP-5.24
TPSA217.57 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 5-5.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride with MolForge

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Related Compounds

6-[2,3,4,5,6-pentahydroxyhexyl-[(3S)-pyrrolidin-3-yl]amino]hexane-1,2,3,4,5-pentol
CID 139580950
(3R,4S,5S)-6-[[(3S)-pyrrolidin-3-yl]-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]amino]hexane-1,3,4,5-tetrol
CID 134560586
(2R,3R,4R,5S)-6-[[1-(2-aminoethyl)piperidin-4-yl]-[(2S)-2,3-dihydroxypropyl]amino]hexane-1,2,3,4,5-pentol
CID 138576842
2-[2,3-dihydroxypropyl(piperidin-4-yl)amino]acetamide
CID 82849875
3-[cyclopropyl(piperidin-4-ylmethyl)amino]propane-1,2-diol
CID 82850216
1,1,1-trifluoro-3-[2-hydroxyethyl(piperidin-4-yl)amino]propan-2-ol
CID 126847022
[ethyl(piperidin-4-yl)amino]methanol
CID 176656456
2-[ethyl(piperidin-4-yl)amino]ethanol;dihydrochloride
CID 56831592
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
CID 175024870

Frequently Asked Questions

What is the IUPAC name of 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride?
The IUPAC name of 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride (CID 138560502) is 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride.
What is the SMILES notation for 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride?
The canonical SMILES for 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride is Cl.Cl.OCC(O)C(O)C(O)C(O)CN(CC(O)C(O)C(O)C(O)CO)C1CCNCC1.
What is the InChIKey of 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride?
The InChIKey is IKIFHQBUQMTSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O10.2ClH/c20-7-12(24)16(28)14(26)10(22)5-19(9-1-3-18-4-2-9)6-11(23)15(27)17(29)13(25)8-21;;/h9-18,20-29H,1-8H2;2*1H.
What are the key properties of 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride?
6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride has a molecular weight of 501.40 g/mol, XLogP of -5.24, 13 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3,4,5,6-pentahydroxyhexyl(piperidin-4-yl)amino]hexane-1,2,3,4,5-pentol;dihydrochloride is sourced from PubChem (CID 138560502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).