calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)

C28H56CaN2O8S2 — CID 101284445

IUPACcalcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)
SMILESCCCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].CCCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H29NO4S.Ca/c2*1-3-4-5-6-7-8-11-14(16)15(2)12-9-10-13-20(17,18)19;/h2*3-13H2,1-2H3,(H,17,18,19);/q;;+2/p-2
InChIKeyXYTKFPNJIYEVKH-UHFFFAOYSA-L
MW652.97 g/mol
LogP4.66
Rot. Bonds24

About calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)

calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate) (PubChem CID 101284445) has the molecular formula C28H56CaN2O8S2 and a molecular weight of 652.97 g/mol. Its IUPAC name is calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)
PubChem CID101284445
Molecular FormulaC28H56CaN2O8S2
Molecular Weight652.97 g/mol
Exact Mass652.31
IUPAC Namecalcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)
SMILESCCCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].CCCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H29NO4S.Ca/c2*1-3-4-5-6-7-8-11-14(16)15(2)12-9-10-13-20(17,18)19;/h2*3-13H2,1-2H3,(H,17,18,19);/q;;+2/p-2
InChIKeyXYTKFPNJIYEVKH-UHFFFAOYSA-L
XLogP4.66
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.97
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
CID 101283796
potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
CID 101283795
potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
CID 101283747
calcium bis(2-[methyl(undecanoyl)amino]ethanesulfonate)
CID 101283161
potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate
CID 101284647
sodium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283183
sodium 2-[methyl(octanoyl)amino]ethanesulfonate
CID 71586961
potassium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283185
2-[hexanoyl(methyl)amino]ethanesulfonate
CID 2179685
N-methyl-N-octylnonanamide
CID 140654825

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)?
The IUPAC name of calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate) (CID 101284445) is calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate).
What is the SMILES notation for calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)?
The canonical SMILES for calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate) is CCCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].CCCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)?
The InChIKey is XYTKFPNJIYEVKH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H29NO4S.Ca/c2*1-3-4-5-6-7-8-11-14(16)15(2)12-9-10-13-20(17,18)19;/h2*3-13H2,1-2H3,(H,17,18,19);/q;;+2/p-2.
What are the key properties of calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)?
calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate) has a molecular weight of 652.97 g/mol, XLogP of 4.66, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate) is sourced from PubChem (CID 101284445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).