calcium bis(2-(dodecylsulfonylamino)acetate)

C28H56CaN2O8S2 — CID 101284783

IUPACcalcium bis(2-(dodecylsulfonylamino)acetate)
SMILESCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].CCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H29NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-20(18,19)15-13-14(16)17;/h2*15H,2-13H2,1H3,(H,16,17);/q;;+2/p-2
InChIKeyIQAYFGXAAXOTPP-UHFFFAOYSA-L
MW652.97 g/mol
LogP2.77
Rot. Bonds28

About calcium bis(2-(dodecylsulfonylamino)acetate)

calcium bis(2-(dodecylsulfonylamino)acetate) (PubChem CID 101284783) has the molecular formula C28H56CaN2O8S2 and a molecular weight of 652.97 g/mol. Its IUPAC name is calcium bis(2-(dodecylsulfonylamino)acetate).

Molecular Properties

Compound Namecalcium bis(2-(dodecylsulfonylamino)acetate)
PubChem CID101284783
Molecular FormulaC28H56CaN2O8S2
Molecular Weight652.97 g/mol
Exact Mass652.31
IUPAC Namecalcium bis(2-(dodecylsulfonylamino)acetate)
SMILESCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].CCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H29NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-20(18,19)15-13-14(16)17;/h2*15H,2-13H2,1H3,(H,16,17);/q;;+2/p-2
InChIKeyIQAYFGXAAXOTPP-UHFFFAOYSA-L
XLogP2.77
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.97
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2-(nonylsulfonylamino)acetate)
CID 101284777
calcium bis(2-(heptadecylsulfonylamino)acetate)
CID 101284788
sodium 2-(nonadecylsulfonylamino)acetate
CID 101284691
sodium 2-(heptadecylsulfonylamino)acetate
CID 101284688
potassium 2-(dodecylsulfonylamino)acetate
CID 101284750
potassium 2-(docosylsulfonylamino)acetate
CID 101284759
2-(nonylsulfonylamino)acetic acid
CID 4052547
2-(tetracosylsulfonylamino)acetic acid
CID 101284702
potassium 3-(dodecylsulfonylamino)propanoate
CID 101285229
sodium 3-(heptadecylsulfonylamino)propanoate
CID 101284824
potassium 3-(octylsulfonylamino)propanoate
CID 101285225
2-(octylsulfonylamino)-N-[10-[[2-(octylsulfonylamino)acetyl]amino]decyl]acetamide
CID 20789852

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-(dodecylsulfonylamino)acetate)?
The IUPAC name of calcium bis(2-(dodecylsulfonylamino)acetate) (CID 101284783) is calcium bis(2-(dodecylsulfonylamino)acetate).
What is the SMILES notation for calcium bis(2-(dodecylsulfonylamino)acetate)?
The canonical SMILES for calcium bis(2-(dodecylsulfonylamino)acetate) is CCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].CCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-(dodecylsulfonylamino)acetate)?
The InChIKey is IQAYFGXAAXOTPP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H29NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-20(18,19)15-13-14(16)17;/h2*15H,2-13H2,1H3,(H,16,17);/q;;+2/p-2.
What are the key properties of calcium bis(2-(dodecylsulfonylamino)acetate)?
calcium bis(2-(dodecylsulfonylamino)acetate) has a molecular weight of 652.97 g/mol, XLogP of 2.77, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(dodecylsulfonylamino)acetate) is sourced from PubChem (CID 101284783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).