bis(N,N-diethylaniline);sulfuric acid;hydrate

C20H38N2O13S3 — CID 174461445

IUPACbis(N,N-diethylaniline);sulfuric acid;hydrate
SMILESCCN(CC)c1ccccc1.CCN(CC)c1ccccc1.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C10H15N.3H2O4S.H2O/c2*1-3-11(4-2)10-8-6-5-7-9-10;3*1-5(2,3)4;/h2*5-9H,3-4H2,1-2H3;3*(H2,1,2,3,4);1H2
InChIKeyKVMAVUDKXKBJRS-UHFFFAOYSA-N
MW610.73 g/mol
LogP2.28
Rot. Bonds6

About bis(N,N-diethylaniline);sulfuric acid;hydrate

bis(N,N-diethylaniline);sulfuric acid;hydrate (PubChem CID 174461445) has the molecular formula C20H38N2O13S3 and a molecular weight of 610.73 g/mol. Its IUPAC name is bis(N,N-diethylaniline);sulfuric acid;hydrate.

Molecular Properties

Compound Namebis(N,N-diethylaniline);sulfuric acid;hydrate
PubChem CID174461445
Molecular FormulaC20H38N2O13S3
Molecular Weight610.73 g/mol
Exact Mass610.15
IUPAC Namebis(N,N-diethylaniline);sulfuric acid;hydrate
SMILESCCN(CC)c1ccccc1.CCN(CC)c1ccccc1.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C10H15N.3H2O4S.H2O/c2*1-3-11(4-2)10-8-6-5-7-9-10;3*1-5(2,3)4;/h2*5-9H,3-4H2,1-2H3;3*(H2,1,2,3,4);1H2
InChIKeyKVMAVUDKXKBJRS-UHFFFAOYSA-N
XLogP2.28
TPSA261.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 52.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylaniline
CID 7061
boric acid;dodecakis(N,N-diethylaniline)
CID 172757601
N,N-diethylaniline;hydrazine
CID 161037544
dichloromethane;N,N-diethylaniline
CID 157472052
CID 161146216
CID 161146216
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate
CID 24802127
sodium 3-(N-ethylanilino)propane-1-sulfonate
CID 23685294
4-(N-ethylanilino)butanoic acid
CID 11390560
N,N-diethylaniline;triethoxysilane
CID 173388363
4-N,4-N-diethyl-2-N,2-N-dimethylbenzene-1,2,4-triamine;sulfuric acid;hydrate
CID 70407721
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylaniline);sulfuric acid;hydrate?
The IUPAC name of bis(N,N-diethylaniline);sulfuric acid;hydrate (CID 174461445) is bis(N,N-diethylaniline);sulfuric acid;hydrate.
What is the SMILES notation for bis(N,N-diethylaniline);sulfuric acid;hydrate?
The canonical SMILES for bis(N,N-diethylaniline);sulfuric acid;hydrate is CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of bis(N,N-diethylaniline);sulfuric acid;hydrate?
The InChIKey is KVMAVUDKXKBJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15N.3H2O4S.H2O/c2*1-3-11(4-2)10-8-6-5-7-9-10;3*1-5(2,3)4;/h2*5-9H,3-4H2,1-2H3;3*(H2,1,2,3,4);1H2.
What are the key properties of bis(N,N-diethylaniline);sulfuric acid;hydrate?
bis(N,N-diethylaniline);sulfuric acid;hydrate has a molecular weight of 610.73 g/mol, XLogP of 2.28, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethylaniline);sulfuric acid;hydrate is sourced from PubChem (CID 174461445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).