tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)

C14H16Ca3O18P2 — CID 175714551

IUPACtricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)
SMILESCCC(C(C(=O)[O-])(C(=O)[O-])C(=O)[O-])P(=O)(O)O.CCC(C(C(=O)[O-])(C(=O)[O-])C(=O)[O-])P(=O)(O)O.[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C7H11O9P.3Ca/c2*1-2-3(17(14,15)16)7(4(8)9,5(10)11)6(12)13;;;/h2*3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);;;/q;;3*+2/p-6
InChIKeyATGXHVCRMUIVKL-UHFFFAOYSA-H
MW654.45 g/mol
LogP-10.78
Rot. Bonds12

About tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)

tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate) (PubChem CID 175714551) has the molecular formula C14H16Ca3O18P2 and a molecular weight of 654.45 g/mol. Its IUPAC name is tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate).

Molecular Properties

Compound Nametricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)
PubChem CID175714551
Molecular FormulaC14H16Ca3O18P2
Molecular Weight654.45 g/mol
Exact Mass653.87
IUPAC Nametricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)
SMILESCCC(C(C(=O)[O-])(C(=O)[O-])C(=O)[O-])P(=O)(O)O.CCC(C(C(=O)[O-])(C(=O)[O-])C(=O)[O-])P(=O)(O)O.[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C7H11O9P.3Ca/c2*1-2-3(17(14,15)16)7(4(8)9,5(10)11)6(12)13;;;/h2*3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);;;/q;;3*+2/p-6
InChIKeyATGXHVCRMUIVKL-UHFFFAOYSA-H
XLogP-10.78
TPSA355.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.45
LogP ≤ 5-10.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium
CID 175297296
dizinc;hydrogen phosphate;carbonate
CID 142022309
potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate
CID 160908994
[1,2-diethyl-2-[ethyl(2-phosphonoethyl)amino]butyl]phosphonic acid
CID 87825623
calcium;sodium;dihydrogen phosphate;carbonate
CID 142655218
3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium
CID 21290420
1-hydroxypropylphosphonic acid
CID 12625401
dipotassium;[hydroxy(phosphonato)methyl]phosphonic acid
CID 155666645
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
tricalcium;magnesium;bis(octadecanoate);diphosphate
CID 173089489
butan-2-ylphosphonic acid;phosphonoformic acid
CID 159567547
zinc 2-phosphonobutanedioate
CID 161140097

Frequently Asked Questions

What is the IUPAC name of tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)?
The IUPAC name of tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate) (CID 175714551) is tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate).
What is the SMILES notation for tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)?
The canonical SMILES for tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate) is CCC(C(C(=O)[O-])(C(=O)[O-])C(=O)[O-])P(=O)(O)O.CCC(C(C(=O)[O-])(C(=O)[O-])C(=O)[O-])P(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)?
The InChIKey is ATGXHVCRMUIVKL-UHFFFAOYSA-H. The full InChI is InChI=1S/2C7H11O9P.3Ca/c2*1-2-3(17(14,15)16)7(4(8)9,5(10)11)6(12)13;;;/h2*3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);;;/q;;3*+2/p-6.
What are the key properties of tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate)?
tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate) has a molecular weight of 654.45 g/mol, XLogP of -10.78, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium bis(2-phosphonobutane-1,1,1-tricarboxylate) is sourced from PubChem (CID 175714551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).