N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide

C13H5BrCl6N4 — CID 91731896

IUPACN'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide
SMILESClc1cc(Cl)c(/N=N/C(Br)=N\Nc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H5BrCl6N4/c14-13(23-21-11-7(17)1-5(15)2-8(11)18)24-22-12-9(19)3-6(16)4-10(12)20/h1-4,21H/b23-13-,24-22+
InChIKeyXSNMPDOMVZWZQK-OUEWFUSSSA-N
MW509.83 g/mol
LogP8.47
Rot. Bonds3

About N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide

N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide (PubChem CID 91731896) has the molecular formula C13H5BrCl6N4 and a molecular weight of 509.83 g/mol. Its IUPAC name is N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide.

Molecular Properties

Compound NameN'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide
PubChem CID91731896
Molecular FormulaC13H5BrCl6N4
Molecular Weight509.83 g/mol
Exact Mass505.78
IUPAC NameN'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide
SMILESClc1cc(Cl)c(/N=N/C(Br)=N\Nc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H5BrCl6N4/c14-13(23-21-11-7(17)1-5(15)2-8(11)18)24-22-12-9(19)3-6(16)4-10(12)20/h1-4,21H/b23-13-,24-22+
InChIKeyXSNMPDOMVZWZQK-OUEWFUSSSA-N
XLogP8.47
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.83
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide?
The IUPAC name of N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide (CID 91731896) is N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide.
What is the SMILES notation for N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide?
The canonical SMILES for N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide is Clc1cc(Cl)c(/N=N/C(Br)=N\Nc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide?
The InChIKey is XSNMPDOMVZWZQK-OUEWFUSSSA-N. The full InChI is InChI=1S/C13H5BrCl6N4/c14-13(23-21-11-7(17)1-5(15)2-8(11)18)24-22-12-9(19)3-6(16)4-10(12)20/h1-4,21H/b23-13-,24-22+.
What are the key properties of N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide?
N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide has a molecular weight of 509.83 g/mol, XLogP of 8.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4,6-trichloroanilino)-N-(2,4,6-trichlorophenyl)iminocarbamimidoyl bromide is sourced from PubChem (CID 91731896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).