bis(N-ethylaniline);sulfuric acid

C16H28N2O12S3 — CID 172710683

IUPACbis(N-ethylaniline);sulfuric acid
SMILESCCNc1ccccc1.CCNc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C8H11N.3H2O4S/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)
InChIKeyFEZVSECFBZGYQO-UHFFFAOYSA-N
MW536.60 g/mol
LogP2.28
Rot. Bonds4

About bis(N-ethylaniline);sulfuric acid

bis(N-ethylaniline);sulfuric acid (PubChem CID 172710683) has the molecular formula C16H28N2O12S3 and a molecular weight of 536.60 g/mol. Its IUPAC name is bis(N-ethylaniline);sulfuric acid.

Molecular Properties

Compound Namebis(N-ethylaniline);sulfuric acid
PubChem CID172710683
Molecular FormulaC16H28N2O12S3
Molecular Weight536.60 g/mol
Exact Mass536.08
IUPAC Namebis(N-ethylaniline);sulfuric acid
SMILESCCNc1ccccc1.CCNc1ccccc1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C8H11N.3H2O4S/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)
InChIKeyFEZVSECFBZGYQO-UHFFFAOYSA-N
XLogP2.28
TPSA247.86 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 52.28
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?
The IUPAC name of bis(N-ethylaniline);sulfuric acid (CID 172710683) is bis(N-ethylaniline);sulfuric acid.
What is the SMILES notation for bis(N-ethylaniline);sulfuric acid?
The canonical SMILES for bis(N-ethylaniline);sulfuric acid is CCNc1ccccc1.CCNc1ccccc1.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?
The InChIKey is FEZVSECFBZGYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11N.3H2O4S/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).
What are the key properties of bis(N-ethylaniline);sulfuric acid?
bis(N-ethylaniline);sulfuric acid has a molecular weight of 536.60 g/mol, XLogP of 2.28, 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 is sourced from PubChem (CID 172710683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).