1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate

C10H16N4O4S — CID 172705641

IUPAC1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate
SMILESCCN(CC)c1ccc(N[N+]#N)cc1.O=S(=O)([O-])O
InChIInChI=1S/C10H15N4.H2O4S/c1-3-14(4-2)10-7-5-9(6-8-10)12-13-11;1-5(2,3)4/h5-8,12H,3-4H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyDNVRHZTXZJVHOM-UHFFFAOYSA-M
MW288.33 g/mol
LogP1.72
Rot. Bonds4

About 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate

1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate (PubChem CID 172705641) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate.

Molecular Properties

Compound Name1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate
PubChem CID172705641
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate
SMILESCCN(CC)c1ccc(N[N+]#N)cc1.O=S(=O)([O-])O
InChIInChI=1S/C10H15N4.H2O4S/c1-3-14(4-2)10-7-5-9(6-8-10)12-13-11;1-5(2,3)4/h5-8,12H,3-4H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyDNVRHZTXZJVHOM-UHFFFAOYSA-M
XLogP1.72
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate?
The IUPAC name of 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate (CID 172705641) is 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate.
What is the SMILES notation for 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate?
The canonical SMILES for 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate is CCN(CC)c1ccc(N[N+]#N)cc1.O=S(=O)([O-])O.
What is the InChIKey of 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate?
The InChIKey is DNVRHZTXZJVHOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N4.H2O4S/c1-3-14(4-2)10-7-5-9(6-8-10)12-13-11;1-5(2,3)4/h5-8,12H,3-4H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate?
1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate has a molecular weight of 288.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate is sourced from PubChem (CID 172705641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).