[[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

C19H14N10O5S — CID 89394652

IUPAC[[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILES[H]/N=N/N=NN=NN=NOS(=O)(=O)c1cc2c3c(cccc3c1)C(=O)N(Cc1ccc(N)cc1)C2=O
InChIInChI=1S/C19H14N10O5S/c20-13-6-4-11(5-7-13)10-29-18(30)15-3-1-2-12-8-14(9-16(17(12)15)19(29)31)35(32,33)34-28-27-26-25-24-23-22-21/h1-9,21H,10,20H2/b22-21+,24-23?,26-25?,28-27?
InChIKeyPTIUZZRDSCNQJK-GPGNEDRYSA-N
MW494.45 g/mol
LogP3.97
Rot. Bonds8

About [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

[[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (PubChem CID 89394652) has the molecular formula C19H14N10O5S and a molecular weight of 494.45 g/mol. Its IUPAC name is [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
PubChem CID89394652
Molecular FormulaC19H14N10O5S
Molecular Weight494.45 g/mol
Exact Mass494.09
IUPAC Name[[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILES[H]/N=N/N=NN=NN=NOS(=O)(=O)c1cc2c3c(cccc3c1)C(=O)N(Cc1ccc(N)cc1)C2=O
InChIInChI=1S/C19H14N10O5S/c20-13-6-4-11(5-7-13)10-29-18(30)15-3-1-2-12-8-14(9-16(17(12)15)19(29)31)35(32,33)34-28-27-26-25-24-23-22-21/h1-9,21H,10,20H2/b22-21+,24-23?,26-25?,28-27?
InChIKeyPTIUZZRDSCNQJK-GPGNEDRYSA-N
XLogP3.97
TPSA217.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
CID 71602540
2-[(4-chlorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonic acid
CID 75593428
2-[(2-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 91898671
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 139951393
1-[(4-iodophenyl)methyl]benzo[cd]indol-2-one
CID 65491106
5-amino-2-(2-amino-2-methylpropyl)benzo[de]isoquinoline-1,3-dione
CID 174524735
1-[(4-aminoanilino)methyl]benzo[cd]indol-2-one
CID 4737363
1-[(3-bromophenyl)methyl]benzo[cd]indol-2-one
CID 63459019
6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione
CID 67770205
1-[(4-amino-2-pyridinyl)methyl]benzo[cd]indol-2-one
CID 79244292
(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 138457047

Frequently Asked Questions

What is the IUPAC name of [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The IUPAC name of [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (CID 89394652) is [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.
What is the SMILES notation for [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The canonical SMILES for [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is [H]/N=N/N=NN=NN=NOS(=O)(=O)c1cc2c3c(cccc3c1)C(=O)N(Cc1ccc(N)cc1)C2=O.
What is the InChIKey of [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The InChIKey is PTIUZZRDSCNQJK-GPGNEDRYSA-N. The full InChI is InChI=1S/C19H14N10O5S/c20-13-6-4-11(5-7-13)10-29-18(30)15-3-1-2-12-8-14(9-16(17(12)15)19(29)31)35(32,33)34-28-27-26-25-24-23-22-21/h1-9,21H,10,20H2/b22-21+,24-23?,26-25?,28-27?.
What are the key properties of [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
[[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate has a molecular weight of 494.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(diazenyldiazenyl)diazenyl]diazenyl] 2-[(4-aminophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is sourced from PubChem (CID 89394652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).