azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride

C13H36Cl2N4O12 — CID 173253240

IUPACazane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cl.Cl.N.N.N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H17NO5.C6H8O7.2ClH.3H3N/c1-8-2-4(10)6(12)7(13)5(11)3-9;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h4-13H,2-3H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H;3*1H3/t4-,5+,6+,7+;;;;;;/m0....../s1
InChIKeySIQCKZMLDBKUMT-CFLOFVGSSA-N
MW511.35 g/mol
LogP-3.28
Rot. Bonds11

About azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride

azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride (PubChem CID 173253240) has the molecular formula C13H36Cl2N4O12 and a molecular weight of 511.35 g/mol. Its IUPAC name is azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride.

Molecular Properties

Compound Nameazane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride
PubChem CID173253240
Molecular FormulaC13H36Cl2N4O12
Molecular Weight511.35 g/mol
Exact Mass510.17
IUPAC Nameazane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cl.Cl.N.N.N.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H17NO5.C6H8O7.2ClH.3H3N/c1-8-2-4(10)6(12)7(13)5(11)3-9;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h4-13H,2-3H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H;3*1H3/t4-,5+,6+,7+;;;;;;/m0....../s1
InChIKeySIQCKZMLDBKUMT-CFLOFVGSSA-N
XLogP-3.28
TPSA350.31 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 5-3.28
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

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Related Compounds

azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87393097
azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
CID 172742927
(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185
2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
CID 54495238
carbonodithioic S,S-acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 158653369
2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid
CID 88815200
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol;hydrofluoride
CID 174525270
calcium;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173199422
hydrazine;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 161070671
(2R,3S,4R)-5-(methylamino)pentane-1,2,3,4-tetrol
CID 59973525

Frequently Asked Questions

What is the IUPAC name of azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride?
The IUPAC name of azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride (CID 173253240) is azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride.
What is the SMILES notation for azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride?
The canonical SMILES for azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cl.Cl.N.N.N.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride?
The InChIKey is SIQCKZMLDBKUMT-CFLOFVGSSA-N. The full InChI is InChI=1S/C7H17NO5.C6H8O7.2ClH.3H3N/c1-8-2-4(10)6(12)7(13)5(11)3-9;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h4-13H,2-3H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H;3*1H3/t4-,5+,6+,7+;;;;;;/m0....../s1.
What are the key properties of azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride?
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride has a molecular weight of 511.35 g/mol, XLogP of -3.28, 11 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride is sourced from PubChem (CID 173253240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).