calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid

C20H40CaO7S — CID 88624874

IUPACcalcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)O.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Ca+2]
InChIInChI=1S/2C8H17.C4H6O7S.Ca/c2*1-4-6-7-8(3)5-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2*8H,3-7H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q2*-1;;+2
InChIKeySODXZNVGCHYQIE-UHFFFAOYSA-N
MW464.68 g/mol
LogP4.50
Rot. Bonds12

About calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid

calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid (PubChem CID 88624874) has the molecular formula C20H40CaO7S and a molecular weight of 464.68 g/mol. Its IUPAC name is calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid.

Molecular Properties

Compound Namecalcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
PubChem CID88624874
Molecular FormulaC20H40CaO7S
Molecular Weight464.68 g/mol
Exact Mass464.21
IUPAC Namecalcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)O.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Ca+2]
InChIInChI=1S/2C8H17.C4H6O7S.Ca/c2*1-4-6-7-8(3)5-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2*8H,3-7H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q2*-1;;+2
InChIKeySODXZNVGCHYQIE-UHFFFAOYSA-N
XLogP4.50
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid
CID 161230992
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
sodium;5-ethylnonane;2-sulfobutanedioic acid
CID 157434710
2-sulfohexanoic acid
CID 71380963
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
2-sulfobutanedioic acid;hydrate
CID 87187855
dodecanamide;2-sulfobutanedioic acid
CID 22635291
sodium;heptadecane;2-sulfobutanedioic acid
CID 174761700
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
sodium;1-ethoxydodecane;2-sulfobutanedioic acid
CID 122611329
4-(3-ethyloctan-4-yloxy)-4-oxo-3-sulfobutanoic acid
CID 22376308

Frequently Asked Questions

What is the IUPAC name of calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid?
The IUPAC name of calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid (CID 88624874) is calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid.
What is the SMILES notation for calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid?
The canonical SMILES for calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid is O=C(O)CC(C(=O)O)S(=O)(=O)O.[CH2-]C(CC)CCCC.[CH2-]C(CC)CCCC.[Ca+2].
What is the InChIKey of calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid?
The InChIKey is SODXZNVGCHYQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17.C4H6O7S.Ca/c2*1-4-6-7-8(3)5-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2*8H,3-7H2,1-2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q2*-1;;+2.
What are the key properties of calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid?
calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid has a molecular weight of 464.68 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid is sourced from PubChem (CID 88624874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).