calcium bis(9-(dioctylamino)nonanoate)

C50H100CaN2O4 — CID 101313608

IUPACcalcium bis(9-(dioctylamino)nonanoate)
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCCC(=O)[O-].CCCCCCCCN(CCCCCCCC)CCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C25H51NO2.Ca/c2*1-3-5-7-9-14-18-22-26(23-19-15-10-8-6-4-2)24-20-16-12-11-13-17-21-25(27)28;/h2*3-24H2,1-2H3,(H,27,28);/q;;+2/p-2
InChIKeyDODCKIZNZIKGRF-UHFFFAOYSA-L
MW833.44 g/mol
LogP12.60
Rot. Bonds46

About calcium bis(9-(dioctylamino)nonanoate)

calcium bis(9-(dioctylamino)nonanoate) (PubChem CID 101313608) has the molecular formula C50H100CaN2O4 and a molecular weight of 833.44 g/mol. Its IUPAC name is calcium bis(9-(dioctylamino)nonanoate).

Molecular Properties

Compound Namecalcium bis(9-(dioctylamino)nonanoate)
PubChem CID101313608
Molecular FormulaC50H100CaN2O4
Molecular Weight833.44 g/mol
Exact Mass832.73
IUPAC Namecalcium bis(9-(dioctylamino)nonanoate)
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCCC(=O)[O-].CCCCCCCCN(CCCCCCCC)CCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C25H51NO2.Ca/c2*1-3-5-7-9-14-18-22-26(23-19-15-10-8-6-4-2)24-20-16-12-11-13-17-21-25(27)28;/h2*3-24H2,1-2H3,(H,27,28);/q;;+2/p-2
InChIKeyDODCKIZNZIKGRF-UHFFFAOYSA-L
XLogP12.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.44
LogP ≤ 512.60
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(6-[di(tricosyl)amino]hexanoate)
CID 101314752
calcium bis(5-[di(henicosyl)amino]pentanoate)
CID 101314318
calcium bis(7-(dioctylamino)heptanoate)
CID 101313533
calcium bis(5-(dioctadecylamino)pentanoate)
CID 101314258
calcium bis(5-[di(tetradecyl)amino]pentanoate)
CID 101314178
potassium 6-[di(nonadecyl)amino]hexanoate
CID 101314650
lithium 5-(dioctylamino)pentanoate
CID 101313475
lithium 6-[di(nonadecyl)amino]hexanoate
CID 101314649
sodium 5-[di(nonyl)amino]pentanoate
CID 101314076
lithium 5-[di(tetradecyl)amino]pentanoate
CID 101314175
potassium 6-[di(tricosyl)amino]hexanoate
CID 101314750
potassium 4-[di(undecyl)amino]butanoate
CID 101313863

Frequently Asked Questions

What is the IUPAC name of calcium bis(9-(dioctylamino)nonanoate)?
The IUPAC name of calcium bis(9-(dioctylamino)nonanoate) (CID 101313608) is calcium bis(9-(dioctylamino)nonanoate).
What is the SMILES notation for calcium bis(9-(dioctylamino)nonanoate)?
The canonical SMILES for calcium bis(9-(dioctylamino)nonanoate) is CCCCCCCCN(CCCCCCCC)CCCCCCCCC(=O)[O-].CCCCCCCCN(CCCCCCCC)CCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(9-(dioctylamino)nonanoate)?
The InChIKey is DODCKIZNZIKGRF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H51NO2.Ca/c2*1-3-5-7-9-14-18-22-26(23-19-15-10-8-6-4-2)24-20-16-12-11-13-17-21-25(27)28;/h2*3-24H2,1-2H3,(H,27,28);/q;;+2/p-2.
What are the key properties of calcium bis(9-(dioctylamino)nonanoate)?
calcium bis(9-(dioctylamino)nonanoate) has a molecular weight of 833.44 g/mol, XLogP of 12.60, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(9-(dioctylamino)nonanoate) is sourced from PubChem (CID 101313608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).