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

C23H26Cl2N8S2 — CID 130422087

IUPACN,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
SMILESC[n+]1ccsc1/N=N/c1ccc(NCCCNc2ccc(/N=N/c3scc[n+]3C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H24N8S2.2ClH/c1-30-14-16-32-22(30)28-26-20-8-4-18(5-9-20)24-12-3-13-25-19-6-10-21(11-7-19)27-29-23-31(2)15-17-33-23;;/h4-11,14-17H,3,12-13H2,1-2H3;2*1H
InChIKeyUUSLWXFXUSOMTD-UHFFFAOYSA-N
MW549.56 g/mol
LogP0.21
Rot. Bonds10

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

N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride (PubChem CID 130422087) has the molecular formula C23H26Cl2N8S2 and a molecular weight of 549.56 g/mol. Its IUPAC name is N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride.

Molecular Properties

Compound NameN,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
PubChem CID130422087
Molecular FormulaC23H26Cl2N8S2
Molecular Weight549.56 g/mol
Exact Mass548.11
IUPAC NameN,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
SMILESC[n+]1ccsc1/N=N/c1ccc(NCCCNc2ccc(/N=N/c3scc[n+]3C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H24N8S2.2ClH/c1-30-14-16-32-22(30)28-26-20-8-4-18(5-9-20)24-12-3-13-25-19-6-10-21(11-7-19)27-29-23-31(2)15-17-33-23;;/h4-11,14-17H,3,12-13H2,1-2H3;2*1H
InChIKeyUUSLWXFXUSOMTD-UHFFFAOYSA-N
XLogP0.21
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 50.21
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[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride?
The IUPAC name of N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride (CID 130422087) is N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride.
What is the SMILES notation for N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride?
The canonical SMILES for N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride is C[n+]1ccsc1/N=N/c1ccc(NCCCNc2ccc(/N=N/c3scc[n+]3C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride?
The InChIKey is UUSLWXFXUSOMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8S2.2ClH/c1-30-14-16-32-22(30)28-26-20-8-4-18(5-9-20)24-12-3-13-25-19-6-10-21(11-7-19)27-29-23-31(2)15-17-33-23;;/h4-11,14-17H,3,12-13H2,1-2H3;2*1H.
What are the key properties of N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride?
N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride has a molecular weight of 549.56 g/mol, XLogP of 0.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride is sourced from PubChem (CID 130422087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).