decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C19H41NO7 — CID 139993076

IUPACdecyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCCCCCCCCCC[N+](C)(C)C.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H30N.C6H12O7/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-13H2,1-4H3;2-5,7-11H,1H2,(H,12,13)/q+1;/p-1/t;2-,3-,4+,5-/m.1/s1
InChIKeyPPXMKAXAIPICRA-IFWQJVLJSA-M
MW395.54 g/mol
LogP-0.99
Rot. Bonds14

About decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 139993076) has the molecular formula C19H41NO7 and a molecular weight of 395.54 g/mol. Its IUPAC name is decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Namedecyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID139993076
Molecular FormulaC19H41NO7
Molecular Weight395.54 g/mol
Exact Mass395.29
IUPAC Namedecyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCCCCCCCCCC[N+](C)(C)C.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C13H30N.C6H12O7/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-13H2,1-4H3;2-5,7-11H,1H2,(H,12,13)/q+1;/p-1/t;2-,3-,4+,5-/m.1/s1
InChIKeyPPXMKAXAIPICRA-IFWQJVLJSA-M
XLogP-0.99
TPSA141.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
CID 23618074
CID 23618074
CID 171700327
CID 171700327
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 656646
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492
dizinc;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 175791936
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
dimagnesium;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 162352604

Frequently Asked Questions

What is the IUPAC name of decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 139993076) is decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is CCCCCCCCCC[N+](C)(C)C.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is PPXMKAXAIPICRA-IFWQJVLJSA-M. The full InChI is InChI=1S/C13H30N.C6H12O7/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-13H2,1-4H3;2-5,7-11H,1H2,(H,12,13)/q+1;/p-1/t;2-,3-,4+,5-/m.1/s1.
What are the key properties of decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 395.54 g/mol, XLogP of -0.99, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 139993076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).