bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate

C24H50N6O17S5 — CID 67291279

IUPACbis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C12H21N3O2S.3H2O4S.H2O/c2*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;3*1-5(2,3)4;/h2*5-6,9,14H,4,7-8,13H2,1-3H3;3*(H2,1,2,3,4);1H2
InChIKeyNJHNNLREFCWCRT-UHFFFAOYSA-N
MW855.02 g/mol
LogP-0.88
Rot. Bonds12

About bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate

bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate (PubChem CID 67291279) has the molecular formula C24H50N6O17S5 and a molecular weight of 855.02 g/mol. Its IUPAC name is bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate.

Molecular Properties

Compound Namebis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate
PubChem CID67291279
Molecular FormulaC24H50N6O17S5
Molecular Weight855.02 g/mol
Exact Mass854.18
IUPAC Namebis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/2C12H21N3O2S.3H2O4S.H2O/c2*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;3*1-5(2,3)4;/h2*5-6,9,14H,4,7-8,13H2,1-3H3;3*(H2,1,2,3,4);1H2
InChIKeyNJHNNLREFCWCRT-UHFFFAOYSA-N
XLogP-0.88
TPSA406.16 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.02
LogP ≤ 5-0.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate?
The IUPAC name of bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate (CID 67291279) is bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate.
What is the SMILES notation for bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate?
The canonical SMILES for bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate is CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate?
The InChIKey is NJHNNLREFCWCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H21N3O2S.3H2O4S.H2O/c2*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;3*1-5(2,3)4;/h2*5-6,9,14H,4,7-8,13H2,1-3H3;3*(H2,1,2,3,4);1H2.
What are the key properties of bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate?
bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate has a molecular weight of 855.02 g/mol, XLogP of -0.88, 12 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;hydrate is sourced from PubChem (CID 67291279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).