bis(N-ethylaniline);sulfuric acid;dihydrate

C16H32N2O14S3 — CID 172803236

IUPACbis(N-ethylaniline);sulfuric acid;dihydrate
SMILESCCNc1ccccc1.CCNc1ccccc1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C8H11N.3H2O4S.2H2O/c2*1-2-9-8-6-4-3-5-7-8;3*1-5(2,3)4;;/h2*3-7,9H,2H2,1H3;3*(H2,1,2,3,4);2*1H2
InChIKeyRDQPFJUFZUMIHX-UHFFFAOYSA-N
MW572.63 g/mol
LogP0.63
Rot. Bonds4

About bis(N-ethylaniline);sulfuric acid;dihydrate

bis(N-ethylaniline);sulfuric acid;dihydrate (PubChem CID 172803236) has the molecular formula C16H32N2O14S3 and a molecular weight of 572.63 g/mol. Its IUPAC name is bis(N-ethylaniline);sulfuric acid;dihydrate.

Molecular Properties

Compound Namebis(N-ethylaniline);sulfuric acid;dihydrate
PubChem CID172803236
Molecular FormulaC16H32N2O14S3
Molecular Weight572.63 g/mol
Exact Mass572.10
IUPAC Namebis(N-ethylaniline);sulfuric acid;dihydrate
SMILESCCNc1ccccc1.CCNc1ccccc1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C8H11N.3H2O4S.2H2O/c2*1-2-9-8-6-4-3-5-7-8;3*1-5(2,3)4;;/h2*3-7,9H,2H2,1H3;3*(H2,1,2,3,4);2*1H2
InChIKeyRDQPFJUFZUMIHX-UHFFFAOYSA-N
XLogP0.63
TPSA310.86 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 50.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N-ethylaniline);sulfuric acid;dihydrate?
The IUPAC name of bis(N-ethylaniline);sulfuric acid;dihydrate (CID 172803236) is bis(N-ethylaniline);sulfuric acid;dihydrate.
What is the SMILES notation for bis(N-ethylaniline);sulfuric acid;dihydrate?
The canonical SMILES for bis(N-ethylaniline);sulfuric acid;dihydrate is CCNc1ccccc1.CCNc1ccccc1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of bis(N-ethylaniline);sulfuric acid;dihydrate?
The InChIKey is RDQPFJUFZUMIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11N.3H2O4S.2H2O/c2*1-2-9-8-6-4-3-5-7-8;3*1-5(2,3)4;;/h2*3-7,9H,2H2,1H3;3*(H2,1,2,3,4);2*1H2.
What are the key properties of bis(N-ethylaniline);sulfuric acid;dihydrate?
bis(N-ethylaniline);sulfuric acid;dihydrate has a molecular weight of 572.63 g/mol, XLogP of 0.63, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethylaniline);sulfuric acid;dihydrate is sourced from PubChem (CID 172803236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).