N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide

C15H6Br6N6O5S2 — CID 21453344

IUPACN,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)C(C(=O)C(c1c(Br)cc(Br)cc1Br)S(=O)(=O)N=[N+]=[N-])c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C15H6Br6N6O5S2/c16-5-1-7(18)11(8(19)2-5)14(33(29,30)26-24-22)13(28)15(34(31,32)27-25-23)12-9(20)3-6(17)4-10(12)21/h1-4,14-15H
InChIKeyKMVTWHFHOJQKQF-UHFFFAOYSA-N
MW893.81 g/mol
LogP7.89
Rot. Bonds8

About N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide

N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide (PubChem CID 21453344) has the molecular formula C15H6Br6N6O5S2 and a molecular weight of 893.81 g/mol. Its IUPAC name is N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide.

Molecular Properties

Compound NameN,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide
PubChem CID21453344
Molecular FormulaC15H6Br6N6O5S2
Molecular Weight893.81 g/mol
Exact Mass887.49
IUPAC NameN,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide
SMILES[N-]=[N+]=NS(=O)(=O)C(C(=O)C(c1c(Br)cc(Br)cc1Br)S(=O)(=O)N=[N+]=[N-])c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C15H6Br6N6O5S2/c16-5-1-7(18)11(8(19)2-5)14(33(29,30)26-24-22)13(28)15(34(31,32)27-25-23)12-9(20)3-6(17)4-10(12)21/h1-4,14-15H
InChIKeyKMVTWHFHOJQKQF-UHFFFAOYSA-N
XLogP7.89
TPSA182.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.81
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide?
The IUPAC name of N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide (CID 21453344) is N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide.
What is the SMILES notation for N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide?
The canonical SMILES for N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide is [N-]=[N+]=NS(=O)(=O)C(C(=O)C(c1c(Br)cc(Br)cc1Br)S(=O)(=O)N=[N+]=[N-])c1c(Br)cc(Br)cc1Br.
What is the InChIKey of N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide?
The InChIKey is KMVTWHFHOJQKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Br6N6O5S2/c16-5-1-7(18)11(8(19)2-5)14(33(29,30)26-24-22)13(28)15(34(31,32)27-25-23)12-9(20)3-6(17)4-10(12)21/h1-4,14-15H.
What are the key properties of N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide?
N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide has a molecular weight of 893.81 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-didiazo-2-oxo-1,3-bis(2,4,6-tribromophenyl)propane-1,3-disulfonamide is sourced from PubChem (CID 21453344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).