calcium bis(2-(didecylamino)propanoate)

C46H92CaN2O4 — CID 101313682

IUPACcalcium bis(2-(didecylamino)propanoate)
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(C)C(=O)[O-].CCCCCCCCCCN(CCCCCCCCCC)C(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H47NO2.Ca/c2*1-4-6-8-10-12-14-16-18-20-24(22(3)23(25)26)21-19-17-15-13-11-9-7-5-2;/h2*22H,4-21H2,1-3H3,(H,25,26);/q;;+2/p-2
InChIKeyLIHGZMXPTFPADP-UHFFFAOYSA-L
MW777.33 g/mol
LogP11.04
Rot. Bonds40

About calcium bis(2-(didecylamino)propanoate)

calcium bis(2-(didecylamino)propanoate) (PubChem CID 101313682) has the molecular formula C46H92CaN2O4 and a molecular weight of 777.33 g/mol. Its IUPAC name is calcium bis(2-(didecylamino)propanoate).

Molecular Properties

Compound Namecalcium bis(2-(didecylamino)propanoate)
PubChem CID101313682
Molecular FormulaC46H92CaN2O4
Molecular Weight777.33 g/mol
Exact Mass776.67
IUPAC Namecalcium bis(2-(didecylamino)propanoate)
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(C)C(=O)[O-].CCCCCCCCCCN(CCCCCCCCCC)C(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H47NO2.Ca/c2*1-4-6-8-10-12-14-16-18-20-24(22(3)23(25)26)21-19-17-15-13-11-9-7-5-2;/h2*22H,4-21H2,1-3H3,(H,25,26);/q;;+2/p-2
InChIKeyLIHGZMXPTFPADP-UHFFFAOYSA-L
XLogP11.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.33
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[di(icosyl)amino]propanoate
CID 101313774
sodium 2-(didecylamino)propanoate
CID 101313681
sodium 2-[di(undecyl)amino]propanoate
CID 101313689
sodium 2-(dioctadecylamino)propanoate
CID 101313754
(2S)-2-(didecylamino)propanoic acid
CID 54553800
2-[di(undecyl)amino]propanoic acid
CID 101313686
calcium bis(3-[di(tricosyl)amino]butanoate)
CID 101314038
calcium bis(2-[di(pentadecyl)amino]hexanoate)
CID 101314532
calcium bis(2-(dioctadecylamino)pentanoate)
CID 101314243
calcium bis(2-[di(nonadecyl)amino]hexanoate)
CID 101314632
calcium bis(4-(didodecylamino)pentanoate)
CID 101314133
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-(didecylamino)propanoate)?
The IUPAC name of calcium bis(2-(didecylamino)propanoate) (CID 101313682) is calcium bis(2-(didecylamino)propanoate).
What is the SMILES notation for calcium bis(2-(didecylamino)propanoate)?
The canonical SMILES for calcium bis(2-(didecylamino)propanoate) is CCCCCCCCCCN(CCCCCCCCCC)C(C)C(=O)[O-].CCCCCCCCCCN(CCCCCCCCCC)C(C)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-(didecylamino)propanoate)?
The InChIKey is LIHGZMXPTFPADP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H47NO2.Ca/c2*1-4-6-8-10-12-14-16-18-20-24(22(3)23(25)26)21-19-17-15-13-11-9-7-5-2;/h2*22H,4-21H2,1-3H3,(H,25,26);/q;;+2/p-2.
What are the key properties of calcium bis(2-(didecylamino)propanoate)?
calcium bis(2-(didecylamino)propanoate) has a molecular weight of 777.33 g/mol, XLogP of 11.04, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(didecylamino)propanoate) is sourced from PubChem (CID 101313682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).