calcium bis(4-[di(tetradecyl)amino]hexanoate)

C68H136CaN2O4 — CID 101314517

IUPACcalcium bis(4-[di(tetradecyl)amino]hexanoate)
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(CC)CCC(=O)[O-].CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(CC)CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C34H69NO2.Ca/c2*1-4-7-9-11-13-15-17-19-21-23-25-27-31-35(33(6-3)29-30-34(36)37)32-28-26-24-22-20-18-16-14-12-10-8-5-2;/h2*33H,4-32H2,1-3H3,(H,36,37);/q;;+2/p-2
InChIKeyPHTFOIBKNKWFGF-UHFFFAOYSA-L
MW1085.92 g/mol
LogP19.62
Rot. Bonds62

About calcium bis(4-[di(tetradecyl)amino]hexanoate)

calcium bis(4-[di(tetradecyl)amino]hexanoate) (PubChem CID 101314517) has the molecular formula C68H136CaN2O4 and a molecular weight of 1085.92 g/mol. Its IUPAC name is calcium bis(4-[di(tetradecyl)amino]hexanoate).

Molecular Properties

Compound Namecalcium bis(4-[di(tetradecyl)amino]hexanoate)
PubChem CID101314517
Molecular FormulaC68H136CaN2O4
Molecular Weight1085.92 g/mol
Exact Mass1085.01
IUPAC Namecalcium bis(4-[di(tetradecyl)amino]hexanoate)
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(CC)CCC(=O)[O-].CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(CC)CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C34H69NO2.Ca/c2*1-4-7-9-11-13-15-17-19-21-23-25-27-31-35(33(6-3)29-30-34(36)37)32-28-26-24-22-20-18-16-14-12-10-8-5-2;/h2*33H,4-32H2,1-3H3,(H,36,37);/q;;+2/p-2
InChIKeyPHTFOIBKNKWFGF-UHFFFAOYSA-L
XLogP19.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds62
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.92
LogP ≤ 519.62
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(4-[di(tricosyl)amino]hexanoate)
CID 101314742
lithium 4-[di(tridecyl)amino]hexanoate
CID 101314489
potassium 4-[di(tetracosyl)amino]hexanoate
CID 101314765
sodium 4-(didecylamino)hexanoate
CID 101314417
sodium 4-(dioctylamino)hexanoate
CID 101313492
lithium 4-[di(nonyl)amino]heptanoate
CID 101314789
sodium 4-[di(nonyl)amino]heptanoate
CID 101314791
calcium bis(4-(didodecylamino)pentanoate)
CID 101314133
potassium 3-[di(icosyl)amino]pentanoate
CID 101314286
sodium 3-(didecylamino)pentanoate
CID 101314087
sodium 3-[di(heptadecyl)amino]pentanoate
CID 101314227
lithium 4-[di(nonadecyl)amino]pentanoate
CID 101314270

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[di(tetradecyl)amino]hexanoate)?
The IUPAC name of calcium bis(4-[di(tetradecyl)amino]hexanoate) (CID 101314517) is calcium bis(4-[di(tetradecyl)amino]hexanoate).
What is the SMILES notation for calcium bis(4-[di(tetradecyl)amino]hexanoate)?
The canonical SMILES for calcium bis(4-[di(tetradecyl)amino]hexanoate) is CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(CC)CCC(=O)[O-].CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C(CC)CCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-[di(tetradecyl)amino]hexanoate)?
The InChIKey is PHTFOIBKNKWFGF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H69NO2.Ca/c2*1-4-7-9-11-13-15-17-19-21-23-25-27-31-35(33(6-3)29-30-34(36)37)32-28-26-24-22-20-18-16-14-12-10-8-5-2;/h2*33H,4-32H2,1-3H3,(H,36,37);/q;;+2/p-2.
What are the key properties of calcium bis(4-[di(tetradecyl)amino]hexanoate)?
calcium bis(4-[di(tetradecyl)amino]hexanoate) has a molecular weight of 1085.92 g/mol, XLogP of 19.62, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[di(tetradecyl)amino]hexanoate) is sourced from PubChem (CID 101314517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).