calcium bis(7-(dioctylamino)heptanoate)

C46H92CaN2O4 — CID 101313533

IUPACcalcium bis(7-(dioctylamino)heptanoate)
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCC(=O)[O-].CCCCCCCCN(CCCCCCCC)CCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H47NO2.Ca/c2*1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)22-18-14-11-15-19-23(25)26;/h2*3-22H2,1-2H3,(H,25,26);/q;;+2/p-2
InChIKeyQSIFEBWMILBOGW-UHFFFAOYSA-L
MW777.33 g/mol
LogP11.04
Rot. Bonds42

About calcium bis(7-(dioctylamino)heptanoate)

calcium bis(7-(dioctylamino)heptanoate) (PubChem CID 101313533) has the molecular formula C46H92CaN2O4 and a molecular weight of 777.33 g/mol. Its IUPAC name is calcium bis(7-(dioctylamino)heptanoate).

Molecular Properties

Compound Namecalcium bis(7-(dioctylamino)heptanoate)
PubChem CID101313533
Molecular FormulaC46H92CaN2O4
Molecular Weight777.33 g/mol
Exact Mass776.67
IUPAC Namecalcium bis(7-(dioctylamino)heptanoate)
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCC(=O)[O-].CCCCCCCCN(CCCCCCCC)CCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H47NO2.Ca/c2*1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)22-18-14-11-15-19-23(25)26;/h2*3-22H2,1-2H3,(H,25,26);/q;;+2/p-2
InChIKeyQSIFEBWMILBOGW-UHFFFAOYSA-L
XLogP11.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
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

calcium bis(6-[di(tricosyl)amino]hexanoate)
CID 101314752
calcium bis(5-[di(henicosyl)amino]pentanoate)
CID 101314318
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(7-(dioctylamino)heptanoate)?
The IUPAC name of calcium bis(7-(dioctylamino)heptanoate) (CID 101313533) is calcium bis(7-(dioctylamino)heptanoate).
What is the SMILES notation for calcium bis(7-(dioctylamino)heptanoate)?
The canonical SMILES for calcium bis(7-(dioctylamino)heptanoate) is CCCCCCCCN(CCCCCCCC)CCCCCCC(=O)[O-].CCCCCCCCN(CCCCCCCC)CCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(7-(dioctylamino)heptanoate)?
The InChIKey is QSIFEBWMILBOGW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H47NO2.Ca/c2*1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)22-18-14-11-15-19-23(25)26;/h2*3-22H2,1-2H3,(H,25,26);/q;;+2/p-2.
What are the key properties of calcium bis(7-(dioctylamino)heptanoate)?
calcium bis(7-(dioctylamino)heptanoate) has a molecular weight of 777.33 g/mol, XLogP of 11.04, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(7-(dioctylamino)heptanoate) is sourced from PubChem (CID 101313533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).