4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium

C19H28N4O3S — CID 23276923

IUPAC4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium
SMILESCCCCC[NH3+].CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N3O3S.C5H13N/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;1-2-3-4-5-6/h3-10H,1-2H3,(H,18,19,20);2-6H2,1H3/b16-15+;
InChIKeyLBULVUKFXOOPAD-GEEYTBSJSA-N
MW392.53 g/mol
LogP3.49
Rot. Bonds7

About 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium

4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium (PubChem CID 23276923) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium
PubChem CID23276923
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium
SMILESCCCCC[NH3+].CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C14H15N3O3S.C5H13N/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;1-2-3-4-5-6/h3-10H,1-2H3,(H,18,19,20);2-6H2,1H3/b16-15+;
InChIKeyLBULVUKFXOOPAD-GEEYTBSJSA-N
XLogP3.49
TPSA112.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dihexylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dipentylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dipentylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dipropylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dipropylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline
CID 160810467
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol
CID 139145603
octylazanium;sulfate
CID 87714647
hexylazanium;sulfate
CID 88757421
benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)
CID 139175786
N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 102168127
N-cyano-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 100975635
methanesulfonate;bis(octadecylazanium)
CID 172868209
sodium;benzenesulfonate;dodecane
CID 23720024

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium (CID 23276923) is 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium is CCCCC[NH3+].CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium?
The InChIKey is LBULVUKFXOOPAD-GEEYTBSJSA-N. The full InChI is InChI=1S/C14H15N3O3S.C5H13N/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;1-2-3-4-5-6/h3-10H,1-2H3,(H,18,19,20);2-6H2,1H3/b16-15+;.
What are the key properties of 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium?
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium has a molecular weight of 392.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium is sourced from PubChem (CID 23276923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).