4-N-ethoxybenzene-1,4-diamine;sulfuric acid

C8H14N2O5S — CID 172834421

IUPAC4-N-ethoxybenzene-1,4-diamine;sulfuric acid
SMILESCCONc1ccc(N)cc1.O=S(=O)(O)O
InChIInChI=1S/C8H12N2O.H2O4S/c1-2-11-10-8-5-3-7(9)4-6-8;1-5(2,3)4/h3-6,10H,2,9H2,1H3;(H2,1,2,3,4)
InChIKeyVYOCUUHEYNUVQD-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.98
Rot. Bonds3

About 4-N-ethoxybenzene-1,4-diamine;sulfuric acid

4-N-ethoxybenzene-1,4-diamine;sulfuric acid (PubChem CID 172834421) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-N-ethoxybenzene-1,4-diamine;sulfuric acid.

Molecular Properties

Compound Name4-N-ethoxybenzene-1,4-diamine;sulfuric acid
PubChem CID172834421
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name4-N-ethoxybenzene-1,4-diamine;sulfuric acid
SMILESCCONc1ccc(N)cc1.O=S(=O)(O)O
InChIInChI=1S/C8H12N2O.H2O4S/c1-2-11-10-8-5-3-7(9)4-6-8;1-5(2,3)4/h3-6,10H,2,9H2,1H3;(H2,1,2,3,4)
InChIKeyVYOCUUHEYNUVQD-UHFFFAOYSA-N
XLogP0.98
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethoxybenzene-1,4-diamine;sulfuric acid?
The IUPAC name of 4-N-ethoxybenzene-1,4-diamine;sulfuric acid (CID 172834421) is 4-N-ethoxybenzene-1,4-diamine;sulfuric acid.
What is the SMILES notation for 4-N-ethoxybenzene-1,4-diamine;sulfuric acid?
The canonical SMILES for 4-N-ethoxybenzene-1,4-diamine;sulfuric acid is CCONc1ccc(N)cc1.O=S(=O)(O)O.
What is the InChIKey of 4-N-ethoxybenzene-1,4-diamine;sulfuric acid?
The InChIKey is VYOCUUHEYNUVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O.H2O4S/c1-2-11-10-8-5-3-7(9)4-6-8;1-5(2,3)4/h3-6,10H,2,9H2,1H3;(H2,1,2,3,4).
What are the key properties of 4-N-ethoxybenzene-1,4-diamine;sulfuric acid?
4-N-ethoxybenzene-1,4-diamine;sulfuric acid has a molecular weight of 250.28 g/mol, XLogP of 0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethoxybenzene-1,4-diamine;sulfuric acid is sourced from PubChem (CID 172834421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).