disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate

C8H14N2Na2O7S — CID 88732906

IUPACdisodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate
SMILESNCCC(C(=O)[O-])C(CCN)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C8H16N2O7S.2Na/c9-3-1-5(6(11)12)8(2-4-10,7(13)14)18(15,16)17;;/h5H,1-4,9-10H2,(H,11,12)(H,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyPTNKGXZBWQLYCY-UHFFFAOYSA-L
MW328.25 g/mol
LogP-10.57
Rot. Bonds8

About disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate

disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate (PubChem CID 88732906) has the molecular formula C8H14N2Na2O7S and a molecular weight of 328.25 g/mol. Its IUPAC name is disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate
PubChem CID88732906
Molecular FormulaC8H14N2Na2O7S
Molecular Weight328.25 g/mol
Exact Mass328.03
IUPAC Namedisodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate
SMILESNCCC(C(=O)[O-])C(CCN)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C8H16N2O7S.2Na/c9-3-1-5(6(11)12)8(2-4-10,7(13)14)18(15,16)17;;/h5H,1-4,9-10H2,(H,11,12)(H,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyPTNKGXZBWQLYCY-UHFFFAOYSA-L
XLogP-10.57
TPSA186.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 5-10.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(2-aminoethyl)-2-sulfobutanedioic acid
CID 20512976
trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate
CID 173458760
disilver;2,3-bis(2-ethylhexyl)-2-sulfobutanedioate
CID 87325770
disodium;3-(2-ethylhexyl)-2-prop-2-enyl-2-sulfobutanedioate
CID 87554354
disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
CID 173095803
4-amino-2-hydroxybutanoate;hydrochloride
CID 22475604
dipotassium;2,3-didecyl-2-sulfopentanedioate
CID 139794804
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
sodium 2-iodo-3-pentoxycarbonyl-3-sulfotridecanoate
CID 87991465

Frequently Asked Questions

What is the IUPAC name of disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate?
The IUPAC name of disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate (CID 88732906) is disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate.
What is the SMILES notation for disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate?
The canonical SMILES for disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate is NCCC(C(=O)[O-])C(CCN)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate?
The InChIKey is PTNKGXZBWQLYCY-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H16N2O7S.2Na/c9-3-1-5(6(11)12)8(2-4-10,7(13)14)18(15,16)17;;/h5H,1-4,9-10H2,(H,11,12)(H,13,14)(H,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate?
disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate has a molecular weight of 328.25 g/mol, XLogP of -10.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,3-bis(2-aminoethyl)-2-sulfobutanedioate is sourced from PubChem (CID 88732906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).