calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride

C13H24CaNO9+ — CID 174683373

IUPACcalcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CC(O)(CC(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H21NO9.Ca.2H/c1-14(2,3)7-8(4-9(15)16)23-11(19)6-13(22,12(20)21)5-10(17)18;;;/h8,22H,4-7H2,1-3H3,(H2-,15,16,17,18,20,21);;;/q;+2;2*-1/p+1/t8-,13?;;;/m1.../s1
InChIKeyZAQREKLNYFMPQF-PPIYRBGBSA-O
MW378.41 g/mol
LogP-1.40
Rot. Bonds10

About calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride

calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride (PubChem CID 174683373) has the molecular formula C13H24CaNO9+ and a molecular weight of 378.41 g/mol. Its IUPAC name is calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride.

Molecular Properties

Compound Namecalcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride
PubChem CID174683373
Molecular FormulaC13H24CaNO9+
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Namecalcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CC(O)(CC(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C13H21NO9.Ca.2H/c1-14(2,3)7-8(4-9(15)16)23-11(19)6-13(22,12(20)21)5-10(17)18;;;/h8,22H,4-7H2,1-3H3,(H2-,15,16,17,18,20,21);;;/q;+2;2*-1/p+1/t8-,13?;;;/m1.../s1
InChIKeyZAQREKLNYFMPQF-PPIYRBGBSA-O
XLogP-1.40
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium
CID 71773451
CID 131851310
CID 131851310
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
[(2S)-3-carboxy-2-(4-carboxy-3-methylbutanoyl)oxypropyl]-trimethylazanium
CID 174950971
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
5-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-5-oxopentanoate
CID 134821688
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[(2R)-3-carboxy-2-[(3S)-5-carboxy-3-methylpentanoyl]oxypropyl]-trimethylazanium
CID 156960914

Frequently Asked Questions

What is the IUPAC name of calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride?
The IUPAC name of calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride (CID 174683373) is calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride.
What is the SMILES notation for calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride?
The canonical SMILES for calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride is C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CC(O)(CC(=O)O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride?
The InChIKey is ZAQREKLNYFMPQF-PPIYRBGBSA-O. The full InChI is InChI=1S/C13H21NO9.Ca.2H/c1-14(2,3)7-8(4-9(15)16)23-11(19)6-13(22,12(20)21)5-10(17)18;;;/h8,22H,4-7H2,1-3H3,(H2-,15,16,17,18,20,21);;;/q;+2;2*-1/p+1/t8-,13?;;;/m1.../s1.
What are the key properties of calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride?
calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride has a molecular weight of 378.41 g/mol, XLogP of -1.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium;hydride is sourced from PubChem (CID 174683373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).