(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene

C27H31N9+2 — CID 58978635

IUPAC(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4ccc[n+](C)c4)cc3)CC2)cc1
InChIInChI=1S/C27H31N9/c1-32-14-4-5-24(21-32)30-28-22-6-10-25(11-7-22)35-17-19-36(20-18-35)26-12-8-23(9-13-26)29-31-27-33(2)15-16-34(27)3/h4-16,21H,17-20H2,1-3H3/q+2/b30-28+
InChIKeyHDHCROLOFPZPGT-SJCQXOIGSA-N
MW481.61 g/mol
LogP4.83
Rot. Bonds6

About (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene

(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (PubChem CID 58978635) has the molecular formula C27H31N9+2 and a molecular weight of 481.61 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
PubChem CID58978635
Molecular FormulaC27H31N9+2
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4ccc[n+](C)c4)cc3)CC2)cc1
InChIInChI=1S/C27H31N9/c1-32-14-4-5-24(21-32)30-28-22-6-10-25(11-7-22)35-17-19-36(20-18-35)26-12-8-23(9-13-26)29-31-27-33(2)15-16-34(27)3/h4-16,21H,17-20H2,1-3H3/q+2/b30-28+
InChIKeyHDHCROLOFPZPGT-SJCQXOIGSA-N
XLogP4.83
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine
CID 20741728
(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide
CID 87739139
1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate
CID 87902192
(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate
CID 145088074
[1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-yl] perchlorate
CID 87902195
chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
CID 145155356
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)-[4-[4-[4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 121366623
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]ethyl-dimethylazanium
CID 143373718
2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride
CID 157479592
N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline
CID 58992134

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene (CID 58978635) is (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is Cn1cc[n+](C)c1/N=N/c1ccc(N2CCN(c3ccc(/N=N/c4ccc[n+](C)c4)cc3)CC2)cc1.
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
The InChIKey is HDHCROLOFPZPGT-SJCQXOIGSA-N. The full InChI is InChI=1S/C27H31N9/c1-32-14-4-5-24(21-32)30-28-22-6-10-25(11-7-22)35-17-19-36(20-18-35)26-12-8-23(9-13-26)29-31-27-33(2)15-16-34(27)3/h4-16,21H,17-20H2,1-3H3/q+2/b30-28+.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene?
(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene has a molecular weight of 481.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene is sourced from PubChem (CID 58978635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).