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

C88H176CaN2O4 — CID 101314632

IUPACcalcium bis(2-[di(nonadecyl)amino]hexanoate)
SMILESCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C44H89NO2.Ca/c2*1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-45(43(44(46)47)40-9-6-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h2*43H,4-42H2,1-3H3,(H,46,47);/q;;+2/p-2
InChIKeySXHRNNCAJIEPHT-UHFFFAOYSA-L
MW1366.46 g/mol
LogP27.42
Rot. Bonds82

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

calcium bis(2-[di(nonadecyl)amino]hexanoate) (PubChem CID 101314632) has the molecular formula C88H176CaN2O4 and a molecular weight of 1366.46 g/mol. Its IUPAC name is calcium bis(2-[di(nonadecyl)amino]hexanoate).

Molecular Properties

Compound Namecalcium bis(2-[di(nonadecyl)amino]hexanoate)
PubChem CID101314632
Molecular FormulaC88H176CaN2O4
Molecular Weight1366.46 g/mol
Exact Mass1365.33
IUPAC Namecalcium bis(2-[di(nonadecyl)amino]hexanoate)
SMILESCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C44H89NO2.Ca/c2*1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-45(43(44(46)47)40-9-6-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h2*43H,4-42H2,1-3H3,(H,46,47);/q;;+2/p-2
InChIKeySXHRNNCAJIEPHT-UHFFFAOYSA-L
XLogP27.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds82
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.46
LogP ≤ 527.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium bis(2-[di(nonadecyl)amino]hexanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium bis(2-[di(pentadecyl)amino]hexanoate)
CID 101314532
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(nonadecyl)amino]hexanoate)?
The IUPAC name of calcium bis(2-[di(nonadecyl)amino]hexanoate) (CID 101314632) is calcium bis(2-[di(nonadecyl)amino]hexanoate).
What is the SMILES notation for calcium bis(2-[di(nonadecyl)amino]hexanoate)?
The canonical SMILES for calcium bis(2-[di(nonadecyl)amino]hexanoate) is CCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].CCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)C(CCCC)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[di(nonadecyl)amino]hexanoate)?
The InChIKey is SXHRNNCAJIEPHT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C44H89NO2.Ca/c2*1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-45(43(44(46)47)40-9-6-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2;/h2*43H,4-42H2,1-3H3,(H,46,47);/q;;+2/p-2.
What are the key properties of calcium bis(2-[di(nonadecyl)amino]hexanoate)?
calcium bis(2-[di(nonadecyl)amino]hexanoate) has a molecular weight of 1366.46 g/mol, XLogP of 27.42, 82 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[di(nonadecyl)amino]hexanoate) is sourced from PubChem (CID 101314632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).