calcium bis(3-[di(tricosyl)amino]butanoate)

C100H200CaN2O4 — CID 101314038

IUPACcalcium bis(3-[di(tricosyl)amino]butanoate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCC)C(C)CC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCC)C(C)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C50H101NO2.Ca/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-51(49(3)48-50(52)53)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h2*49H,4-48H2,1-3H3,(H,52,53);/q;;+2/p-2
InChIKeyAGOWVVKGHVWXAM-UHFFFAOYSA-L
MW1534.79 g/mol
LogP32.10
Rot. Bonds94

About calcium bis(3-[di(tricosyl)amino]butanoate)

calcium bis(3-[di(tricosyl)amino]butanoate) (PubChem CID 101314038) has the molecular formula C100H200CaN2O4 and a molecular weight of 1534.79 g/mol. Its IUPAC name is calcium bis(3-[di(tricosyl)amino]butanoate).

Molecular Properties

Compound Namecalcium bis(3-[di(tricosyl)amino]butanoate)
PubChem CID101314038
Molecular FormulaC100H200CaN2O4
Molecular Weight1534.79 g/mol
Exact Mass1533.51
IUPAC Namecalcium bis(3-[di(tricosyl)amino]butanoate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCC)C(C)CC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCC)C(C)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C50H101NO2.Ca/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-51(49(3)48-50(52)53)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h2*49H,4-48H2,1-3H3,(H,52,53);/q;;+2/p-2
InChIKeyAGOWVVKGHVWXAM-UHFFFAOYSA-L
XLogP32.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds94
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001534.79
LogP ≤ 532.10
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 3-[di(tetradecyl)amino]butanoate
CID 101313901
sodium 3-(dioctylamino)butanoate
CID 101313453
potassium 3-(dioctadecylamino)butanoate
CID 101313961
potassium 3-[di(pentadecyl)amino]butanoate
CID 101313916
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
calcium bis(4-(didodecylamino)pentanoate)
CID 101314133
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
calcium bis(3-[di(tridecyl)amino]hexanoate)
CID 101314487
calcium bis(2-(didecylamino)propanoate)
CID 101313682
sodium 3-[di(heptadecyl)amino]pentanoate
CID 101314227
lithium 4-[di(nonadecyl)amino]pentanoate
CID 101314270

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[di(tricosyl)amino]butanoate)?
The IUPAC name of calcium bis(3-[di(tricosyl)amino]butanoate) (CID 101314038) is calcium bis(3-[di(tricosyl)amino]butanoate).
What is the SMILES notation for calcium bis(3-[di(tricosyl)amino]butanoate)?
The canonical SMILES for calcium bis(3-[di(tricosyl)amino]butanoate) is CCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCC)C(C)CC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCC)C(C)CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-[di(tricosyl)amino]butanoate)?
The InChIKey is AGOWVVKGHVWXAM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C50H101NO2.Ca/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-51(49(3)48-50(52)53)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h2*49H,4-48H2,1-3H3,(H,52,53);/q;;+2/p-2.
What are the key properties of calcium bis(3-[di(tricosyl)amino]butanoate)?
calcium bis(3-[di(tricosyl)amino]butanoate) has a molecular weight of 1534.79 g/mol, XLogP of 32.10, 94 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[di(tricosyl)amino]butanoate) is sourced from PubChem (CID 101314038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).