barium(2+);2-sulfobutanedioic acid;bis(tridecane)

C30H60BaO7S — CID 158468828

IUPACbarium(2+);2-sulfobutanedioic acid;bis(tridecane)
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)O.[Ba+2].[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC
InChIInChI=1S/2C13H27.C4H6O7S.Ba/c2*1-3-5-7-9-11-13-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2*1,3-13H2,2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q2*-1;;+2
InChIKeyIYLNTXZWTOMGNH-UHFFFAOYSA-N
MW702.20 g/mol
LogP8.68
Rot. Bonds24

About barium(2+);2-sulfobutanedioic acid;bis(tridecane)

barium(2+);2-sulfobutanedioic acid;bis(tridecane) (PubChem CID 158468828) has the molecular formula C30H60BaO7S and a molecular weight of 702.20 g/mol. Its IUPAC name is barium(2+);2-sulfobutanedioic acid;bis(tridecane).

Molecular Properties

Compound Namebarium(2+);2-sulfobutanedioic acid;bis(tridecane)
PubChem CID158468828
Molecular FormulaC30H60BaO7S
Molecular Weight702.20 g/mol
Exact Mass702.31
IUPAC Namebarium(2+);2-sulfobutanedioic acid;bis(tridecane)
SMILESO=C(O)CC(C(=O)O)S(=O)(=O)O.[Ba+2].[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC
InChIInChI=1S/2C13H27.C4H6O7S.Ba/c2*1-3-5-7-9-11-13-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2*1,3-13H2,2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q2*-1;;+2
InChIKeyIYLNTXZWTOMGNH-UHFFFAOYSA-N
XLogP8.68
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.20
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87143470
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CID 122611329
dodecanamide;2-sulfobutanedioic acid
CID 22635291
sodium;heptadecane;2-sulfobutanedioic acid
CID 174761700
sodium;azane;3-methanidylheptane;octane;2-sulfobutanedioic acid
CID 161230992
calcium;bis(3-methanidylheptane);2-sulfobutanedioic acid
CID 88624874
potassium;1-ethoxynonane;2-sulfobutanedioic acid
CID 122611023
potassium;1-propoxyhexane;2-sulfobutanedioic acid
CID 122610897
2-sulfobutanedioic acid;hydrate
CID 87187855
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-sulfobutanedioic acid;bis(tridecane)?
The IUPAC name of barium(2+);2-sulfobutanedioic acid;bis(tridecane) (CID 158468828) is barium(2+);2-sulfobutanedioic acid;bis(tridecane).
What is the SMILES notation for barium(2+);2-sulfobutanedioic acid;bis(tridecane)?
The canonical SMILES for barium(2+);2-sulfobutanedioic acid;bis(tridecane) is O=C(O)CC(C(=O)O)S(=O)(=O)O.[Ba+2].[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.
What is the InChIKey of barium(2+);2-sulfobutanedioic acid;bis(tridecane)?
The InChIKey is IYLNTXZWTOMGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H27.C4H6O7S.Ba/c2*1-3-5-7-9-11-13-12-10-8-6-4-2;5-3(6)1-2(4(7)8)12(9,10)11;/h2*1,3-13H2,2H3;2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q2*-1;;+2.
What are the key properties of barium(2+);2-sulfobutanedioic acid;bis(tridecane)?
barium(2+);2-sulfobutanedioic acid;bis(tridecane) has a molecular weight of 702.20 g/mol, XLogP of 8.68, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-sulfobutanedioic acid;bis(tridecane) is sourced from PubChem (CID 158468828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).