2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride

C11H25ClNO11P — CID 87760482

IUPAC2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride
SMILESC[N+](C)(C)CCOP(=O)(O)O.O=C(OC(=O)C(O)CO)C(O)CO.[Cl-]
InChIInChI=1S/C6H10O7.C5H14NO4P.ClH/c7-1-3(9)5(11)13-6(12)4(10)2-8;1-6(2,3)4-5-10-11(7,8)9;/h3-4,7-10H,1-2H2;4-5H2,1-3H3,(H-,7,8,9);1H
InChIKeyPARFMPIIAVMGIZ-UHFFFAOYSA-N
MW413.74 g/mol
LogP-6.43
Rot. Bonds8

About 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride

2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride (PubChem CID 87760482) has the molecular formula C11H25ClNO11P and a molecular weight of 413.74 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride
PubChem CID87760482
Molecular FormulaC11H25ClNO11P
Molecular Weight413.74 g/mol
Exact Mass413.09
IUPAC Name2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride
SMILESC[N+](C)(C)CCOP(=O)(O)O.O=C(OC(=O)C(O)CO)C(O)CO.[Cl-]
InChIInChI=1S/C6H10O7.C5H14NO4P.ClH/c7-1-3(9)5(11)13-6(12)4(10)2-8;1-6(2,3)4-5-10-11(7,8)9;/h3-4,7-10H,1-2H2;4-5H2,1-3H3,(H-,7,8,9);1H
InChIKeyPARFMPIIAVMGIZ-UHFFFAOYSA-N
XLogP-6.43
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.74
LogP ≤ 5-6.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
calcium;hydride;2-hydroxyethyl(trimethyl)azanium;trimethyl(2-phosphonooxyethyl)azanium;hydrochloride
CID 174999238
propane-1,2,3-triol;propan-2-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 174901552
2,3-dihydroxypropyl dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87187110
2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium
CID 174875717
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
2-[(2-hydroxy-3-propanoyloxypropoxy)-methylphosphoryl]oxyethyl-trimethylazanium
CID 162176524
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
fluoro-dimethyl-(2-phosphonooxyethyl)azanium
CID 88909319

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride?
The IUPAC name of 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride (CID 87760482) is 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride.
What is the SMILES notation for 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride?
The canonical SMILES for 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride is C[N+](C)(C)CCOP(=O)(O)O.O=C(OC(=O)C(O)CO)C(O)CO.[Cl-].
What is the InChIKey of 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride?
The InChIKey is PARFMPIIAVMGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7.C5H14NO4P.ClH/c7-1-3(9)5(11)13-6(12)4(10)2-8;1-6(2,3)4-5-10-11(7,8)9;/h3-4,7-10H,1-2H2;4-5H2,1-3H3,(H-,7,8,9);1H.
What are the key properties of 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride?
2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride has a molecular weight of 413.74 g/mol, XLogP of -6.43, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 2,3-dihydroxypropanoate;trimethyl(2-phosphonooxyethyl)azanium;chloride is sourced from PubChem (CID 87760482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).