(1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene

C34H48N10+2 — CID 130423907

IUPAC(1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene
SMILESCCn1cc[n+](CC)c1/N=N/c1ccc(N2CCCN(c3ccc(/N=N/c4n(CC)cc[n+]4CC)cc3C)CCC2)c(C)c1
InChIInChI=1S/C34H48N10/c1-7-39-21-22-40(8-2)33(39)37-35-29-13-15-31(27(5)25-29)43-17-11-19-44(20-12-18-43)32-16-14-30(26-28(32)6)36-38-34-41(9-3)23-24-42(34)10-4/h13-16,21-26H,7-12,17-20H2,1-6H3/q+2
InChIKeyXRBZXVOTCMIVTE-UHFFFAOYSA-N
MW596.83 g/mol
LogP7.50
Rot. Bonds10

About (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene

(1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene (PubChem CID 130423907) has the molecular formula C34H48N10+2 and a molecular weight of 596.83 g/mol. Its IUPAC name is (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene.

Molecular Properties

Compound Name(1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene
PubChem CID130423907
Molecular FormulaC34H48N10+2
Molecular Weight596.83 g/mol
Exact Mass596.41
IUPAC Name(1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene
SMILESCCn1cc[n+](CC)c1/N=N/c1ccc(N2CCCN(c3ccc(/N=N/c4n(CC)cc[n+]4CC)cc3C)CCC2)c(C)c1
InChIInChI=1S/C34H48N10/c1-7-39-21-22-40(8-2)33(39)37-35-29-13-15-31(27(5)25-29)43-17-11-19-44(20-12-18-43)32-16-14-30(26-28(32)6)36-38-34-41(9-3)23-24-42(34)10-4/h13-16,21-26H,7-12,17-20H2,1-6H3/q+2
InChIKeyXRBZXVOTCMIVTE-UHFFFAOYSA-N
XLogP7.50
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.83
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene?
The IUPAC name of (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene (CID 130423907) is (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene.
What is the SMILES notation for (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene?
The canonical SMILES for (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene is CCn1cc[n+](CC)c1/N=N/c1ccc(N2CCCN(c3ccc(/N=N/c4n(CC)cc[n+]4CC)cc3C)CCC2)c(C)c1.
What is the InChIKey of (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene?
The InChIKey is XRBZXVOTCMIVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N10/c1-7-39-21-22-40(8-2)33(39)37-35-29-13-15-31(27(5)25-29)43-17-11-19-44(20-12-18-43)32-16-14-30(26-28(32)6)36-38-34-41(9-3)23-24-42(34)10-4/h13-16,21-26H,7-12,17-20H2,1-6H3/q+2.
What are the key properties of (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene?
(1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene has a molecular weight of 596.83 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethylimidazol-1-ium-2-yl)-[4-[5-[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]-2-methylphenyl]-1,5-diazocan-1-yl]-3-methylphenyl]diazene is sourced from PubChem (CID 130423907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).