bis(N-ethylanilino) benzene-1,4-disulfonate

C22H24N2O6S2 — CID 57221267

IUPACbis(N-ethylanilino) benzene-1,4-disulfonate
SMILESCCN(OS(=O)(=O)c1ccc(S(=O)(=O)ON(CC)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H24N2O6S2/c1-3-23(19-11-7-5-8-12-19)29-31(25,26)21-15-17-22(18-16-21)32(27,28)30-24(4-2)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3
InChIKeyXNGDEQVVYYPKPC-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.98
Rot. Bonds10

About bis(N-ethylanilino) benzene-1,4-disulfonate

bis(N-ethylanilino) benzene-1,4-disulfonate (PubChem CID 57221267) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is bis(N-ethylanilino) benzene-1,4-disulfonate.

Molecular Properties

Compound Namebis(N-ethylanilino) benzene-1,4-disulfonate
PubChem CID57221267
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Namebis(N-ethylanilino) benzene-1,4-disulfonate
SMILESCCN(OS(=O)(=O)c1ccc(S(=O)(=O)ON(CC)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C22H24N2O6S2/c1-3-23(19-11-7-5-8-12-19)29-31(25,26)21-15-17-22(18-16-21)32(27,28)30-24(4-2)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3
InChIKeyXNGDEQVVYYPKPC-UHFFFAOYSA-N
XLogP3.98
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N-ethylanilino) benzene-1,4-disulfonate?
The IUPAC name of bis(N-ethylanilino) benzene-1,4-disulfonate (CID 57221267) is bis(N-ethylanilino) benzene-1,4-disulfonate.
What is the SMILES notation for bis(N-ethylanilino) benzene-1,4-disulfonate?
The canonical SMILES for bis(N-ethylanilino) benzene-1,4-disulfonate is CCN(OS(=O)(=O)c1ccc(S(=O)(=O)ON(CC)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of bis(N-ethylanilino) benzene-1,4-disulfonate?
The InChIKey is XNGDEQVVYYPKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-3-23(19-11-7-5-8-12-19)29-31(25,26)21-15-17-22(18-16-21)32(27,28)30-24(4-2)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3.
What are the key properties of bis(N-ethylanilino) benzene-1,4-disulfonate?
bis(N-ethylanilino) benzene-1,4-disulfonate has a molecular weight of 476.58 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethylanilino) benzene-1,4-disulfonate is sourced from PubChem (CID 57221267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).