calcium bis(2-(heptadecylsulfonylamino)acetate)

C38H76CaN2O8S2 — CID 101284788

IUPACcalcium bis(2-(heptadecylsulfonylamino)acetate)
SMILESCCCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].CCCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C19H39NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(23,24)20-18-19(21)22;/h2*20H,2-18H2,1H3,(H,21,22);/q;;+2/p-2
InChIKeyMITRWBFANNJKGA-UHFFFAOYSA-L
MW793.24 g/mol
LogP6.67
Rot. Bonds38

About calcium bis(2-(heptadecylsulfonylamino)acetate)

calcium bis(2-(heptadecylsulfonylamino)acetate) (PubChem CID 101284788) has the molecular formula C38H76CaN2O8S2 and a molecular weight of 793.24 g/mol. Its IUPAC name is calcium bis(2-(heptadecylsulfonylamino)acetate).

Molecular Properties

Compound Namecalcium bis(2-(heptadecylsulfonylamino)acetate)
PubChem CID101284788
Molecular FormulaC38H76CaN2O8S2
Molecular Weight793.24 g/mol
Exact Mass792.47
IUPAC Namecalcium bis(2-(heptadecylsulfonylamino)acetate)
SMILESCCCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].CCCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C19H39NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(23,24)20-18-19(21)22;/h2*20H,2-18H2,1H3,(H,21,22);/q;;+2/p-2
InChIKeyMITRWBFANNJKGA-UHFFFAOYSA-L
XLogP6.67
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.24
LogP ≤ 56.67
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-(dodecylsulfonylamino)acetate)
CID 101284783
sodium 2-(nonadecylsulfonylamino)acetate
CID 101284691
potassium 2-(dodecylsulfonylamino)acetate
CID 101284750
sodium 2-(heptadecylsulfonylamino)acetate
CID 101284688
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-(heptadecylsulfonylamino)acetate)?
The IUPAC name of calcium bis(2-(heptadecylsulfonylamino)acetate) (CID 101284788) is calcium bis(2-(heptadecylsulfonylamino)acetate).
What is the SMILES notation for calcium bis(2-(heptadecylsulfonylamino)acetate)?
The canonical SMILES for calcium bis(2-(heptadecylsulfonylamino)acetate) is CCCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].CCCCCCCCCCCCCCCCCS(=O)(=O)NCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-(heptadecylsulfonylamino)acetate)?
The InChIKey is MITRWBFANNJKGA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H39NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(23,24)20-18-19(21)22;/h2*20H,2-18H2,1H3,(H,21,22);/q;;+2/p-2.
What are the key properties of calcium bis(2-(heptadecylsulfonylamino)acetate)?
calcium bis(2-(heptadecylsulfonylamino)acetate) has a molecular weight of 793.24 g/mol, XLogP of 6.67, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(heptadecylsulfonylamino)acetate) is sourced from PubChem (CID 101284788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).