benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid

C20H28N4O6S — CID 67722468

IUPACbenzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid
SMILESCNc1ccc(O)cc1.CNc1ccc(O)cc1.Nc1ccc(N)cc1.O=S(=O)(O)O
InChIInChI=1S/2C7H9NO.C6H8N2.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;7-5-1-2-6(8)4-3-5;1-5(2,3)4/h2*2-5,8-9H,1H3;1-4H,7-8H2;(H2,1,2,3,4)
InChIKeyMMKJVRKOOVDLNO-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.07
Rot. Bonds2

About benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid

benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid (PubChem CID 67722468) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid.

Molecular Properties

Compound Namebenzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid
PubChem CID67722468
Molecular FormulaC20H28N4O6S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Namebenzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid
SMILESCNc1ccc(O)cc1.CNc1ccc(O)cc1.Nc1ccc(N)cc1.O=S(=O)(O)O
InChIInChI=1S/2C7H9NO.C6H8N2.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;7-5-1-2-6(8)4-3-5;1-5(2,3)4/h2*2-5,8-9H,1H3;1-4H,7-8H2;(H2,1,2,3,4)
InChIKeyMMKJVRKOOVDLNO-UHFFFAOYSA-N
XLogP3.07
TPSA191.16 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 53.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Metol
CID 5930
p-(Methylamino)phenol sulphate
CID 74737
p-Aminophenol sulfate
CID 45158326
Phenol, 4-[2-[4-(phenylamino)phenyl]diazenyl]-
CID 174359
Phenol, 2-methyl-4-(methylamino)-, sulfate (2:1)
CID 37096
4,4'-(1,4-Phenylenediazanediyl)diphenol
CID 16206064
4-[4-(4-Aminophenyl)piperazin-1-yl]phenol
CID 10221065
4-[[4-(Dimethylamino)phenyl]amino]phenol
CID 80677
US9205085, Msx-179
CID 23471198
Hydrogen sulfate;(4-hydroxyphenyl)-methylazanium
CID 11379031
Bis((4-hydroxyphenyl)-methylazanium);sulfate
CID 57508591
Phenol, 4-((4-(phenylamino)phenyl)amino)-
CID 66871

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid?
The IUPAC name of benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid (CID 67722468) is benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid.
What is the SMILES notation for benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid?
The canonical SMILES for benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid is CNc1ccc(O)cc1.CNc1ccc(O)cc1.Nc1ccc(N)cc1.O=S(=O)(O)O.
What is the InChIKey of benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid?
The InChIKey is MMKJVRKOOVDLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9NO.C6H8N2.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;7-5-1-2-6(8)4-3-5;1-5(2,3)4/h2*2-5,8-9H,1H3;1-4H,7-8H2;(H2,1,2,3,4).
What are the key properties of benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid?
benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid has a molecular weight of 452.53 g/mol, XLogP of 3.07, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;bis(4-(methylamino)phenol);sulfuric acid is sourced from PubChem (CID 67722468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).