tricalcium;2-(dimethylamino)acetic acid;diphosphate

C4H9Ca3NO10P2 — CID 174914773

IUPACtricalcium;2-(dimethylamino)acetic acid;diphosphate
SMILESCN(C)CC(=O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/C4H9NO2.3Ca.2H3O4P/c1-5(2)3-4(6)7;;;;2*1-5(2,3)4/h3H2,1-2H3,(H,6,7);;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyYCZZCUFROGTPKY-UHFFFAOYSA-H
MW413.30 g/mol
LogP-7.16
Rot. Bonds2

About tricalcium;2-(dimethylamino)acetic acid;diphosphate

tricalcium;2-(dimethylamino)acetic acid;diphosphate (PubChem CID 174914773) has the molecular formula C4H9Ca3NO10P2 and a molecular weight of 413.30 g/mol. Its IUPAC name is tricalcium;2-(dimethylamino)acetic acid;diphosphate.

Molecular Properties

Compound Nametricalcium;2-(dimethylamino)acetic acid;diphosphate
PubChem CID174914773
Molecular FormulaC4H9Ca3NO10P2
Molecular Weight413.30 g/mol
Exact Mass412.86
IUPAC Nametricalcium;2-(dimethylamino)acetic acid;diphosphate
SMILESCN(C)CC(=O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/C4H9NO2.3Ca.2H3O4P/c1-5(2)3-4(6)7;;;;2*1-5(2,3)4/h3H2,1-2H3,(H,6,7);;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6
InChIKeyYCZZCUFROGTPKY-UHFFFAOYSA-H
XLogP-7.16
TPSA213.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 5-7.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(dimethylamino)acetic acid
CID 172828475
tricalcium;carbonic acid;diphosphate
CID 173377819
trisodium;bis(2-[carbamimidoyl(methyl)amino]acetic acid);phosphate
CID 175308633
copper;2-(dimethylamino)acetic acid;dibenzoate
CID 174914770
2-[2-(dimethylamino)ethyl-[3-(dimethylamino)propanoyl]amino]acetic acid
CID 107423497
2-[bis(carboxymethyl)amino]acetic acid;N,N-dimethylmethanamine
CID 88838366
N,N-dimethylmethanamine;2-phosphonoacetic acid
CID 174478307
benzoic acid;2-(dimethylamino)acetic acid;zinc
CID 158543723
sodium 2-(dimethylamino)acetate
CID 23695761
2-[butanoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802903
2-[carboxymethyl-[2-methoxyethyl(methyl)carbamoyl]amino]acetic acid
CID 63645121
2-[carboxymethyl-[[(dimethylamino)methyl-hydroxysulfanylphosphoryl]methyl]amino]acetic acid
CID 143706824

Frequently Asked Questions

What is the IUPAC name of tricalcium;2-(dimethylamino)acetic acid;diphosphate?
The IUPAC name of tricalcium;2-(dimethylamino)acetic acid;diphosphate (CID 174914773) is tricalcium;2-(dimethylamino)acetic acid;diphosphate.
What is the SMILES notation for tricalcium;2-(dimethylamino)acetic acid;diphosphate?
The canonical SMILES for tricalcium;2-(dimethylamino)acetic acid;diphosphate is CN(C)CC(=O)O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;2-(dimethylamino)acetic acid;diphosphate?
The InChIKey is YCZZCUFROGTPKY-UHFFFAOYSA-H. The full InChI is InChI=1S/C4H9NO2.3Ca.2H3O4P/c1-5(2)3-4(6)7;;;;2*1-5(2,3)4/h3H2,1-2H3,(H,6,7);;;;2*(H3,1,2,3,4)/q;3*+2;;/p-6.
What are the key properties of tricalcium;2-(dimethylamino)acetic acid;diphosphate?
tricalcium;2-(dimethylamino)acetic acid;diphosphate has a molecular weight of 413.30 g/mol, XLogP of -7.16, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;2-(dimethylamino)acetic acid;diphosphate is sourced from PubChem (CID 174914773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).