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

C36H71N9O16S5 — CID 155906583

IUPACtris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/3C12H21N3O2S.2H2O4S.2H2O/c3*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;2*1-5(2,3)4;;/h3*5-6,9,14H,4,7-8,13H2,1-3H3;2*(H2,1,2,3,4);2*1H2
InChIKeyPKQMRYNNIBLKPN-UHFFFAOYSA-N
MW1046.35 g/mol
LogP-0.10
Rot. Bonds18

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

tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate (PubChem CID 155906583) has the molecular formula C36H71N9O16S5 and a molecular weight of 1046.35 g/mol. Its IUPAC name is tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate.

Molecular Properties

Compound Nametris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate
PubChem CID155906583
Molecular FormulaC36H71N9O16S5
Molecular Weight1046.35 g/mol
Exact Mass1045.36
IUPAC Nametris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/3C12H21N3O2S.2H2O4S.2H2O/c3*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;2*1-5(2,3)4;;/h3*5-6,9,14H,4,7-8,13H2,1-3H3;2*(H2,1,2,3,4);2*1H2
InChIKeyPKQMRYNNIBLKPN-UHFFFAOYSA-N
XLogP-0.10
TPSA438.49 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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 tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate?
The IUPAC name of tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate (CID 155906583) is tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate.
What is the SMILES notation for tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate?
The canonical SMILES for tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate is CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1.O.O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate?
The InChIKey is PKQMRYNNIBLKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H21N3O2S.2H2O4S.2H2O/c3*1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11;2*1-5(2,3)4;;/h3*5-6,9,14H,4,7-8,13H2,1-3H3;2*(H2,1,2,3,4);2*1H2.
What are the key properties of tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate?
tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate has a molecular weight of 1046.35 g/mol, XLogP of -0.10, 18 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid;dihydrate is sourced from PubChem (CID 155906583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).