disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate

C10H14N2Na2O8S2 — CID 140628315

IUPACdisodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate
SMILESCOCNc1cc(S(=O)(=O)[O-])c(C(C)NO)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8S2.2Na/c1-6(12-13)7-3-10(22(17,18)19)8(11-5-20-2)4-9(7)21(14,15)16;;/h3-4,6,11-13H,5H2,1-2H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyFGEQSYDEVFRZMF-UHFFFAOYSA-L
MW400.34 g/mol
LogP-6.44
Rot. Bonds7

About disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate

disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate (PubChem CID 140628315) has the molecular formula C10H14N2Na2O8S2 and a molecular weight of 400.34 g/mol. Its IUPAC name is disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate.

Molecular Properties

Compound Namedisodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate
PubChem CID140628315
Molecular FormulaC10H14N2Na2O8S2
Molecular Weight400.34 g/mol
Exact Mass400.00
IUPAC Namedisodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate
SMILESCOCNc1cc(S(=O)(=O)[O-])c(C(C)NO)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8S2.2Na/c1-6(12-13)7-3-10(22(17,18)19)8(11-5-20-2)4-9(7)21(14,15)16;;/h3-4,6,11-13H,5H2,1-2H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyFGEQSYDEVFRZMF-UHFFFAOYSA-L
XLogP-6.44
TPSA167.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 5-6.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-5-methyl-2-propan-2-ylbenzenesulfonate
CID 177277130
sodium 4-ethyl-2-methoxybenzenesulfonate
CID 140661935
lithium 2-chloro-5-methyl-4-(3-oxobutanoylamino)benzenesulfonate
CID 101303942
disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 140612051
4-azaniumyl-5-methyl-2-propan-2-ylbenzenesulfonate
CID 4609054
5-ethylsulfonyl-4-methoxy-2-propan-2-ylphenol
CID 139270330
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
disodium;4-ethylbenzene-1,3-disulfonate
CID 18724659
trisodium;2-acetylbenzene-1,3,5-trisulfonate
CID 176907358
disodium;4-[3-[2,6-di(propan-2-yl)-4-sulfonatophenyl]iminobutan-2-ylideneamino]-3,5-di(propan-2-yl)benzenesulfonate
CID 102520147
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
sodium 4-methoxy-3-methylazulene-1-sulfonate
CID 23690666

Frequently Asked Questions

What is the IUPAC name of disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate?
The IUPAC name of disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate (CID 140628315) is disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate.
What is the SMILES notation for disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate?
The canonical SMILES for disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate is COCNc1cc(S(=O)(=O)[O-])c(C(C)NO)cc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate?
The InChIKey is FGEQSYDEVFRZMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O8S2.2Na/c1-6(12-13)7-3-10(22(17,18)19)8(11-5-20-2)4-9(7)21(14,15)16;;/h3-4,6,11-13H,5H2,1-2H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate?
disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate has a molecular weight of 400.34 g/mol, XLogP of -6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[1-(hydroxyamino)ethyl]-5-(methoxymethylamino)benzene-1,4-disulfonate is sourced from PubChem (CID 140628315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).