disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)

C8H24N2Na2O14S4 — CID 173082419

IUPACdisodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)
SMILESO=S(=O)(O)CCN(O)CCS(=O)(=O)O.O=S(=O)(O)CCN(O)CCS(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/2C4H11NO7S2.2Na.2H/c2*6-5(1-3-13(7,8)9)2-4-14(10,11)12;;;;/h2*6H,1-4H2,(H,7,8,9)(H,10,11,12);;;;/q;;2*+1;2*-1
InChIKeyFTXYNZOJVWBGGQ-UHFFFAOYSA-N
MW546.53 g/mol
LogP-8.86
Rot. Bonds12

About disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)

disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid) (PubChem CID 173082419) has the molecular formula C8H24N2Na2O14S4 and a molecular weight of 546.53 g/mol. Its IUPAC name is disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid).

Molecular Properties

Compound Namedisodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)
PubChem CID173082419
Molecular FormulaC8H24N2Na2O14S4
Molecular Weight546.53 g/mol
Exact Mass545.99
IUPAC Namedisodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)
SMILESO=S(=O)(O)CCN(O)CCS(=O)(=O)O.O=S(=O)(O)CCN(O)CCS(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/2C4H11NO7S2.2Na.2H/c2*6-5(1-3-13(7,8)9)2-4-14(10,11)12;;;;/h2*6H,1-4H2,(H,7,8,9)(H,10,11,12);;;;/q;;2*+1;2*-1
InChIKeyFTXYNZOJVWBGGQ-UHFFFAOYSA-N
XLogP-8.86
TPSA264.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 5-8.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[hydroxy(propyl)amino]propane-1-sulfonic acid
CID 23169120
sodium 2-[methyl(oxido)amino]ethanesulfonic acid
CID 175275747
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;hydride;2-hydroxyethanesulfonic acid
CID 173006152
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;2-bromoethanesulfonic acid;hydride
CID 172996563
ethane-1,2-disulfonic acid;methane
CID 161397392
2-(diformylamino)ethanesulfonic acid;methane
CID 90144885
2-[ethylsulfonyl(methyl)amino]ethanesulfonic acid
CID 175207479
lithium;hydride;2-hydroxyethanesulfonic acid
CID 173041120
2-[bis(2,2-dihydroxyethyl)amino]ethanesulfonic acid
CID 141431357

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)?
The IUPAC name of disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid) (CID 173082419) is disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid).
What is the SMILES notation for disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)?
The canonical SMILES for disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid) is O=S(=O)(O)CCN(O)CCS(=O)(=O)O.O=S(=O)(O)CCN(O)CCS(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)?
The InChIKey is FTXYNZOJVWBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11NO7S2.2Na.2H/c2*6-5(1-3-13(7,8)9)2-4-14(10,11)12;;;;/h2*6H,1-4H2,(H,7,8,9)(H,10,11,12);;;;/q;;2*+1;2*-1.
What are the key properties of disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid)?
disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid) has a molecular weight of 546.53 g/mol, XLogP of -8.86, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;bis(2-[hydroxy(2-sulfoethyl)amino]ethanesulfonic acid) is sourced from PubChem (CID 173082419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).