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

C25H32Cl2N10 — CID 130422812

IUPACN,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
SMILESCn1cc[n+](C)c1/N=N/c1ccc(NCCCNc2ccc(/N=N/c3n(C)cc[n+]3C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H30N10.2ClH/c1-32-16-17-33(2)24(32)30-28-22-10-6-20(7-11-22)26-14-5-15-27-21-8-12-23(13-9-21)29-31-25-34(3)18-19-35(25)4;;/h6-13,16-19H,5,14-15H2,1-4H3;2*1H
InChIKeyKQYAEGATIAVVBO-UHFFFAOYSA-N
MW543.51 g/mol
LogP-1.23
Rot. Bonds10

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

N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride (PubChem CID 130422812) has the molecular formula C25H32Cl2N10 and a molecular weight of 543.51 g/mol. Its IUPAC name is N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride.

Molecular Properties

Compound NameN,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
PubChem CID130422812
Molecular FormulaC25H32Cl2N10
Molecular Weight543.51 g/mol
Exact Mass542.22
IUPAC NameN,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
SMILESCn1cc[n+](C)c1/N=N/c1ccc(NCCCNc2ccc(/N=N/c3n(C)cc[n+]3C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H30N10.2ClH/c1-32-16-17-33(2)24(32)30-28-22-10-6-20(7-11-22)26-14-5-15-27-21-8-12-23(13-9-21)29-31-25-34(3)18-19-35(25)4;;/h6-13,16-19H,5,14-15H2,1-4H3;2*1H
InChIKeyKQYAEGATIAVVBO-UHFFFAOYSA-N
XLogP-1.23
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 5-1.23
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-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride?
The IUPAC name of N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride (CID 130422812) is N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride.
What is the SMILES notation for N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride?
The canonical SMILES for N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride is Cn1cc[n+](C)c1/N=N/c1ccc(NCCCNc2ccc(/N=N/c3n(C)cc[n+]3C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride?
The InChIKey is KQYAEGATIAVVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10.2ClH/c1-32-16-17-33(2)24(32)30-28-22-10-6-20(7-11-22)26-14-5-15-27-21-8-12-23(13-9-21)29-31-25-34(3)18-19-35(25)4;;/h6-13,16-19H,5,14-15H2,1-4H3;2*1H.
What are the key properties of N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride?
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride has a molecular weight of 543.51 g/mol, XLogP of -1.23, 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-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride is sourced from PubChem (CID 130422812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).