calcium bis(4-(didodecylamino)pentanoate)

C58H116CaN2O4 — CID 101314133

IUPACcalcium bis(4-(didodecylamino)pentanoate)
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)CCC(=O)[O-].CCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C29H59NO2.Ca/c2*1-4-6-8-10-12-14-16-18-20-22-26-30(28(3)24-25-29(31)32)27-23-21-19-17-15-13-11-9-7-5-2;/h2*28H,4-27H2,1-3H3,(H,31,32);/q;;+2/p-2
InChIKeySPENJIBNDFYRLG-UHFFFAOYSA-L
MW945.65 g/mol
LogP15.72
Rot. Bonds52

About calcium bis(4-(didodecylamino)pentanoate)

calcium bis(4-(didodecylamino)pentanoate) (PubChem CID 101314133) has the molecular formula C58H116CaN2O4 and a molecular weight of 945.65 g/mol. Its IUPAC name is calcium bis(4-(didodecylamino)pentanoate).

Molecular Properties

Compound Namecalcium bis(4-(didodecylamino)pentanoate)
PubChem CID101314133
Molecular FormulaC58H116CaN2O4
Molecular Weight945.65 g/mol
Exact Mass944.86
IUPAC Namecalcium bis(4-(didodecylamino)pentanoate)
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)CCC(=O)[O-].CCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)CCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C29H59NO2.Ca/c2*1-4-6-8-10-12-14-16-18-20-22-26-30(28(3)24-25-29(31)32)27-23-21-19-17-15-13-11-9-7-5-2;/h2*28H,4-27H2,1-3H3,(H,31,32);/q;;+2/p-2
InChIKeySPENJIBNDFYRLG-UHFFFAOYSA-L
XLogP15.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.65
LogP ≤ 515.72
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

lithium 4-[di(nonadecyl)amino]pentanoate
CID 101314270
lithium 4-(didodecylamino)pentanoate
CID 101314130
lithium 4-[di(nonyl)amino]pentanoate
CID 101314070
sodium 5-[di(pentadecyl)amino]hexanoate
CID 101314546
calcium bis(4-[di(tricosyl)amino]hexanoate)
CID 101314742
calcium bis(4-[di(tetradecyl)amino]hexanoate)
CID 101314517
4-(dioctylamino)pentanoic acid
CID 101313470
4-[di(henicosyl)amino]pentanoic acid
CID 101314309
4-[di(nonyl)amino]pentanoic acid
CID 101314069
4-[di(docosyl)amino]pentanoic acid
CID 101314329
calcium bis(3-[di(tricosyl)amino]butanoate)
CID 101314038
lithium 4-[di(nonyl)amino]heptanoate
CID 101314789

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-(didodecylamino)pentanoate)?
The IUPAC name of calcium bis(4-(didodecylamino)pentanoate) (CID 101314133) is calcium bis(4-(didodecylamino)pentanoate).
What is the SMILES notation for calcium bis(4-(didodecylamino)pentanoate)?
The canonical SMILES for calcium bis(4-(didodecylamino)pentanoate) is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)CCC(=O)[O-].CCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)CCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-(didodecylamino)pentanoate)?
The InChIKey is SPENJIBNDFYRLG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H59NO2.Ca/c2*1-4-6-8-10-12-14-16-18-20-22-26-30(28(3)24-25-29(31)32)27-23-21-19-17-15-13-11-9-7-5-2;/h2*28H,4-27H2,1-3H3,(H,31,32);/q;;+2/p-2.
What are the key properties of calcium bis(4-(didodecylamino)pentanoate)?
calcium bis(4-(didodecylamino)pentanoate) has a molecular weight of 945.65 g/mol, XLogP of 15.72, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-(didodecylamino)pentanoate) is sourced from PubChem (CID 101314133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).