calcium bis(3-[di(tridecyl)amino]hexanoate)

C64H128CaN2O4 — CID 101314487

IUPACcalcium bis(3-[di(tridecyl)amino]hexanoate)
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(CCC)CC(=O)[O-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(CCC)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C32H65NO2.Ca/c2*1-4-7-9-11-13-15-17-19-21-23-25-28-33(31(27-6-3)30-32(34)35)29-26-24-22-20-18-16-14-12-10-8-5-2;/h2*31H,4-30H2,1-3H3,(H,34,35);/q;;+2/p-2
InChIKeyPNAGDXYVGIBETM-UHFFFAOYSA-L
MW1029.82 g/mol
LogP18.06
Rot. Bonds58

About calcium bis(3-[di(tridecyl)amino]hexanoate)

calcium bis(3-[di(tridecyl)amino]hexanoate) (PubChem CID 101314487) has the molecular formula C64H128CaN2O4 and a molecular weight of 1029.82 g/mol. Its IUPAC name is calcium bis(3-[di(tridecyl)amino]hexanoate).

Molecular Properties

Compound Namecalcium bis(3-[di(tridecyl)amino]hexanoate)
PubChem CID101314487
Molecular FormulaC64H128CaN2O4
Molecular Weight1029.82 g/mol
Exact Mass1028.95
IUPAC Namecalcium bis(3-[di(tridecyl)amino]hexanoate)
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(CCC)CC(=O)[O-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(CCC)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C32H65NO2.Ca/c2*1-4-7-9-11-13-15-17-19-21-23-25-28-33(31(27-6-3)30-32(34)35)29-26-24-22-20-18-16-14-12-10-8-5-2;/h2*31H,4-30H2,1-3H3,(H,34,35);/q;;+2/p-2
InChIKeyPNAGDXYVGIBETM-UHFFFAOYSA-L
XLogP18.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.82
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium bis(3-[di(tridecyl)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

sodium 3-[di(undecyl)amino]hexanoate
CID 101314437
sodium 3-[di(heptadecyl)amino]pentanoate
CID 101314227
potassium 3-[di(icosyl)amino]pentanoate
CID 101314286
sodium 3-(didecylamino)pentanoate
CID 101314087
3-(didecylamino)hexanoic acid
CID 101314409
3-[di(tricosyl)amino]hexanoic acid
CID 101314733
lithium 4-[di(nonyl)amino]heptanoate
CID 101314789
sodium 4-[di(nonyl)amino]heptanoate
CID 101314791
calcium bis(3-[di(tricosyl)amino]butanoate)
CID 101314038
sodium 6-(dioctylamino)nonanoate
CID 101313592
calcium bis(2-(dioctadecylamino)pentanoate)
CID 101314243
calcium bis(4-[di(tricosyl)amino]hexanoate)
CID 101314742

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[di(tridecyl)amino]hexanoate)?
The IUPAC name of calcium bis(3-[di(tridecyl)amino]hexanoate) (CID 101314487) is calcium bis(3-[di(tridecyl)amino]hexanoate).
What is the SMILES notation for calcium bis(3-[di(tridecyl)amino]hexanoate)?
The canonical SMILES for calcium bis(3-[di(tridecyl)amino]hexanoate) is CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(CCC)CC(=O)[O-].CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(CCC)CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-[di(tridecyl)amino]hexanoate)?
The InChIKey is PNAGDXYVGIBETM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H65NO2.Ca/c2*1-4-7-9-11-13-15-17-19-21-23-25-28-33(31(27-6-3)30-32(34)35)29-26-24-22-20-18-16-14-12-10-8-5-2;/h2*31H,4-30H2,1-3H3,(H,34,35);/q;;+2/p-2.
What are the key properties of calcium bis(3-[di(tridecyl)amino]hexanoate)?
calcium bis(3-[di(tridecyl)amino]hexanoate) has a molecular weight of 1029.82 g/mol, XLogP of 18.06, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[di(tridecyl)amino]hexanoate) is sourced from PubChem (CID 101314487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).