tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)

C104H184N4Na4O40S4 — CID 173010721

IUPACtetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)
SMILESO=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C26H47NO10S.4Na/c4*28-23(20-22(26(33)34)38(35,36)37)27-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(25(31)32)19-24(29)30;;;;/h4*21-22H,1-20H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;;;;4*+1/p-4
InChIKeyJITDLIKKSSVEND-UHFFFAOYSA-J
MW2350.83 g/mol
LogP5.21
Rot. Bonds104

About tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)

tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate) (PubChem CID 173010721) has the molecular formula C104H184N4Na4O40S4 and a molecular weight of 2350.83 g/mol. Its IUPAC name is tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate).

Molecular Properties

Compound Nametetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)
PubChem CID173010721
Molecular FormulaC104H184N4Na4O40S4
Molecular Weight2350.83 g/mol
Exact Mass2349.10
IUPAC Nametetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)
SMILESO=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C26H47NO10S.4Na/c4*28-23(20-22(26(33)34)38(35,36)37)27-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(25(31)32)19-24(29)30;;;;/h4*21-22H,1-20H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;;;;4*+1/p-4
InChIKeyJITDLIKKSSVEND-UHFFFAOYSA-J
XLogP5.21
TPSA792.80 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds104
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002350.83
LogP ≤ 55.21
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

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

nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
2-(12-sulfododecyl)butanedioic acid
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(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
2-(8-sulfoperoxyoctyl)butanedioic acid
CID 151386876
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
3-methyl-5-(7-methyloctylamino)-5-oxopentanoic acid
CID 62964548
sodium 1,6-dihydroxy-1,6-dioxohexane-2-sulfonate
CID 174982534
CID 87764035
CID 87764035
2-(5-methylhexyl)butanedioic acid
CID 174966499

Frequently Asked Questions

What is the IUPAC name of tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)?
The IUPAC name of tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate) (CID 173010721) is tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate).
What is the SMILES notation for tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)?
The canonical SMILES for tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate) is O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.O=C(O)CC(CCCCCCCCCCCCCCCCCCNC(=O)CC(C(=O)O)S(=O)(=O)[O-])C(=O)O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)?
The InChIKey is JITDLIKKSSVEND-UHFFFAOYSA-J. The full InChI is InChI=1S/4C26H47NO10S.4Na/c4*28-23(20-22(26(33)34)38(35,36)37)27-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21(25(31)32)19-24(29)30;;;;/h4*21-22H,1-20H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;;;;4*+1/p-4.
What are the key properties of tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate)?
tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate) has a molecular weight of 2350.83 g/mol, XLogP of 5.21, 104 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;tetrakis(4-(19,20-dicarboxyicosylamino)-1-hydroxy-1,4-dioxobutane-2-sulfonate) is sourced from PubChem (CID 173010721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).