N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide

C25H30Br2N8S2 — CID 130422007

IUPACN,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide
SMILESCc1cc(NCCCNc2ccc(/N=N/c3scc[n+]3C)c(C)c2)ccc1/N=N/c1scc[n+]1C.[Br-].[Br-]
InChIInChI=1S/C25H28N8S2.2BrH/c1-18-16-20(6-8-22(18)28-30-24-32(3)12-14-34-24)26-10-5-11-27-21-7-9-23(19(2)17-21)29-31-25-33(4)13-15-35-25;;/h6-9,12-17H,5,10-11H2,1-4H3;2*1H
InChIKeyXURYYTPALOFNFX-UHFFFAOYSA-N
MW666.51 g/mol
LogP0.83
Rot. Bonds10

About N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide

N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide (PubChem CID 130422007) has the molecular formula C25H30Br2N8S2 and a molecular weight of 666.51 g/mol. Its IUPAC name is N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide.

Molecular Properties

Compound NameN,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide
PubChem CID130422007
Molecular FormulaC25H30Br2N8S2
Molecular Weight666.51 g/mol
Exact Mass664.04
IUPAC NameN,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide
SMILESCc1cc(NCCCNc2ccc(/N=N/c3scc[n+]3C)c(C)c2)ccc1/N=N/c1scc[n+]1C.[Br-].[Br-]
InChIInChI=1S/C25H28N8S2.2BrH/c1-18-16-20(6-8-22(18)28-30-24-32(3)12-14-34-24)26-10-5-11-27-21-7-9-23(19(2)17-21)29-31-25-33(4)13-15-35-25;;/h6-9,12-17H,5,10-11H2,1-4H3;2*1H
InChIKeyXURYYTPALOFNFX-UHFFFAOYSA-N
XLogP0.83
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.51
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide?
The IUPAC name of N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide (CID 130422007) is N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide.
What is the SMILES notation for N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide?
The canonical SMILES for N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide is Cc1cc(NCCCNc2ccc(/N=N/c3scc[n+]3C)c(C)c2)ccc1/N=N/c1scc[n+]1C.[Br-].[Br-].
What is the InChIKey of N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide?
The InChIKey is XURYYTPALOFNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8S2.2BrH/c1-18-16-20(6-8-22(18)28-30-24-32(3)12-14-34-24)26-10-5-11-27-21-7-9-23(19(2)17-21)29-31-25-33(4)13-15-35-25;;/h6-9,12-17H,5,10-11H2,1-4H3;2*1H.
What are the key properties of N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide?
N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide has a molecular weight of 666.51 g/mol, XLogP of 0.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dibromide is sourced from PubChem (CID 130422007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).