calcium bis(5-[di(henicosyl)amino]pentanoate)

C94H188CaN2O4 — CID 101314318

IUPACcalcium bis(5-[di(henicosyl)amino]pentanoate)
SMILESCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCC)CCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCC)CCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C47H95NO2.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-48(46-42-39-43-47(49)50)45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*3-46H2,1-2H3,(H,49,50);/q;;+2/p-2
InChIKeyPZSWBMLQVUPGSB-UHFFFAOYSA-L
MW1450.63 g/mol
LogP29.76
Rot. Bonds90

About calcium bis(5-[di(henicosyl)amino]pentanoate)

calcium bis(5-[di(henicosyl)amino]pentanoate) (PubChem CID 101314318) has the molecular formula C94H188CaN2O4 and a molecular weight of 1450.63 g/mol. Its IUPAC name is calcium bis(5-[di(henicosyl)amino]pentanoate).

Molecular Properties

Compound Namecalcium bis(5-[di(henicosyl)amino]pentanoate)
PubChem CID101314318
Molecular FormulaC94H188CaN2O4
Molecular Weight1450.63 g/mol
Exact Mass1449.42
IUPAC Namecalcium bis(5-[di(henicosyl)amino]pentanoate)
SMILESCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCC)CCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCC)CCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C47H95NO2.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-48(46-42-39-43-47(49)50)45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*3-46H2,1-2H3,(H,49,50);/q;;+2/p-2
InChIKeyPZSWBMLQVUPGSB-UHFFFAOYSA-L
XLogP29.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds90
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.63
LogP ≤ 529.76
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

calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
calcium bis(7-(dioctylamino)heptanoate)
CID 101313533
calcium bis(5-(dioctadecylamino)pentanoate)
CID 101314258
calcium bis(5-[di(tetradecyl)amino]pentanoate)
CID 101314178
calcium bis(9-(dioctylamino)nonanoate)
CID 101313608
potassium 6-[di(tricosyl)amino]hexanoate
CID 101314750
lithium 5-(dioctylamino)pentanoate
CID 101313475
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
lithium 6-[di(nonadecyl)amino]hexanoate
CID 101314649
sodium 5-[di(nonyl)amino]pentanoate
CID 101314076
lithium 5-[di(tetradecyl)amino]pentanoate
CID 101314175
potassium 4-(dihexadecylamino)butanoate
CID 101313936

Frequently Asked Questions

What is the IUPAC name of calcium bis(5-[di(henicosyl)amino]pentanoate)?
The IUPAC name of calcium bis(5-[di(henicosyl)amino]pentanoate) (CID 101314318) is calcium bis(5-[di(henicosyl)amino]pentanoate).
What is the SMILES notation for calcium bis(5-[di(henicosyl)amino]pentanoate)?
The canonical SMILES for calcium bis(5-[di(henicosyl)amino]pentanoate) is CCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCC)CCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCC)CCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(5-[di(henicosyl)amino]pentanoate)?
The InChIKey is PZSWBMLQVUPGSB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C47H95NO2.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-48(46-42-39-43-47(49)50)45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*3-46H2,1-2H3,(H,49,50);/q;;+2/p-2.
What are the key properties of calcium bis(5-[di(henicosyl)amino]pentanoate)?
calcium bis(5-[di(henicosyl)amino]pentanoate) has a molecular weight of 1450.63 g/mol, XLogP of 29.76, 90 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-[di(henicosyl)amino]pentanoate) is sourced from PubChem (CID 101314318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).