calcium bis(2-(dioctadecylamino)pentanoate)

C82H164CaN2O4 — CID 101314243

IUPACcalcium bis(2-(dioctadecylamino)pentanoate)
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C41H83NO2.Ca/c2*1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(40(37-6-3)41(43)44)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h2*40H,4-39H2,1-3H3,(H,43,44);/q;;+2/p-2
InChIKeyHMHMQSKCRXUEER-UHFFFAOYSA-L
MW1282.30 g/mol
LogP25.08
Rot. Bonds76

About calcium bis(2-(dioctadecylamino)pentanoate)

calcium bis(2-(dioctadecylamino)pentanoate) (PubChem CID 101314243) has the molecular formula C82H164CaN2O4 and a molecular weight of 1282.30 g/mol. Its IUPAC name is calcium bis(2-(dioctadecylamino)pentanoate).

Molecular Properties

Compound Namecalcium bis(2-(dioctadecylamino)pentanoate)
PubChem CID101314243
Molecular FormulaC82H164CaN2O4
Molecular Weight1282.30 g/mol
Exact Mass1281.23
IUPAC Namecalcium bis(2-(dioctadecylamino)pentanoate)
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C41H83NO2.Ca/c2*1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(40(37-6-3)41(43)44)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h2*40H,4-39H2,1-3H3,(H,43,44);/q;;+2/p-2
InChIKeyHMHMQSKCRXUEER-UHFFFAOYSA-L
XLogP25.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds76
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001282.30
LogP ≤ 525.08
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

potassium 2-(dioctadecylamino)pentanoate
CID 101314241
sodium 2-[di(icosyl)amino]pentanoate
CID 101314282
lithium 2-[di(tricosyl)amino]pentanoate
CID 101314340
calcium bis(2-[di(nonadecyl)amino]hexanoate)
CID 101314632
calcium bis(2-[di(pentadecyl)amino]hexanoate)
CID 101314532
sodium 2-(didecylamino)heptanoate
CID 101314811
sodium 2-[di(tetradecyl)amino]hexanoate
CID 101314506
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
lithium 2-(dihexadecylamino)butanoate
CID 101313925

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-(dioctadecylamino)pentanoate)?
The IUPAC name of calcium bis(2-(dioctadecylamino)pentanoate) (CID 101314243) is calcium bis(2-(dioctadecylamino)pentanoate).
What is the SMILES notation for calcium bis(2-(dioctadecylamino)pentanoate)?
The canonical SMILES for calcium bis(2-(dioctadecylamino)pentanoate) is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(CCC)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-(dioctadecylamino)pentanoate)?
The InChIKey is HMHMQSKCRXUEER-UHFFFAOYSA-L. The full InChI is InChI=1S/2C41H83NO2.Ca/c2*1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(40(37-6-3)41(43)44)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h2*40H,4-39H2,1-3H3,(H,43,44);/q;;+2/p-2.
What are the key properties of calcium bis(2-(dioctadecylamino)pentanoate)?
calcium bis(2-(dioctadecylamino)pentanoate) has a molecular weight of 1282.30 g/mol, XLogP of 25.08, 76 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(dioctadecylamino)pentanoate) is sourced from PubChem (CID 101314243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).