calcium bis(2-[di(pentadecyl)amino]hexanoate)

C72H144CaN2O4 — CID 101314532

IUPACcalcium bis(2-[di(pentadecyl)amino]hexanoate)
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C36H73NO2.Ca/c2*1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-37(35(36(38)39)32-9-6-3)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h2*35H,4-34H2,1-3H3,(H,38,39);/q;;+2/p-2
InChIKeyBWBAHEVYYOKQOP-UHFFFAOYSA-L
MW1142.03 g/mol
LogP21.18
Rot. Bonds66

About calcium bis(2-[di(pentadecyl)amino]hexanoate)

calcium bis(2-[di(pentadecyl)amino]hexanoate) (PubChem CID 101314532) has the molecular formula C72H144CaN2O4 and a molecular weight of 1142.03 g/mol. Its IUPAC name is calcium bis(2-[di(pentadecyl)amino]hexanoate).

Molecular Properties

Compound Namecalcium bis(2-[di(pentadecyl)amino]hexanoate)
PubChem CID101314532
Molecular FormulaC72H144CaN2O4
Molecular Weight1142.03 g/mol
Exact Mass1141.08
IUPAC Namecalcium bis(2-[di(pentadecyl)amino]hexanoate)
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C36H73NO2.Ca/c2*1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-37(35(36(38)39)32-9-6-3)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h2*35H,4-34H2,1-3H3,(H,38,39);/q;;+2/p-2
InChIKeyBWBAHEVYYOKQOP-UHFFFAOYSA-L
XLogP21.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.03
LogP ≤ 521.18
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(2-[di(nonadecyl)amino]hexanoate)
CID 101314632
potassium 2-[di(undecyl)amino]hexanoate
CID 101314431
potassium 2-(didodecylamino)hexanoate
CID 101314456
potassium 2-[di(docosyl)amino]hexanoate
CID 101314705
sodium 2-[di(docosyl)amino]hexanoate
CID 101314706
sodium 2-[di(tetradecyl)amino]hexanoate
CID 101314506
sodium 2-(didecylamino)heptanoate
CID 101314811
calcium bis(2-(dioctadecylamino)pentanoate)
CID 101314243
lithium 2-[di(tricosyl)amino]pentanoate
CID 101314340
potassium 2-(dioctadecylamino)pentanoate
CID 101314241
sodium 2-[di(icosyl)amino]pentanoate
CID 101314282
lithium 2-(dihexadecylamino)butanoate
CID 101313925

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[di(pentadecyl)amino]hexanoate)?
The IUPAC name of calcium bis(2-[di(pentadecyl)amino]hexanoate) (CID 101314532) is calcium bis(2-[di(pentadecyl)amino]hexanoate).
What is the SMILES notation for calcium bis(2-[di(pentadecyl)amino]hexanoate)?
The canonical SMILES for calcium bis(2-[di(pentadecyl)amino]hexanoate) is CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[di(pentadecyl)amino]hexanoate)?
The InChIKey is BWBAHEVYYOKQOP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C36H73NO2.Ca/c2*1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-37(35(36(38)39)32-9-6-3)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h2*35H,4-34H2,1-3H3,(H,38,39);/q;;+2/p-2.
What are the key properties of calcium bis(2-[di(pentadecyl)amino]hexanoate)?
calcium bis(2-[di(pentadecyl)amino]hexanoate) has a molecular weight of 1142.03 g/mol, XLogP of 21.18, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[di(pentadecyl)amino]hexanoate) is sourced from PubChem (CID 101314532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).