4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium

C23H41N8+3 — CID 140852939

IUPAC4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium
SMILESCCN1CCN(CC)c2cc(/N=N/c3n(CCCC[NH3+])cc[n+]3CCCC[NH3+])ccc21
InChIInChI=1S/C23H39N8/c1-3-28-15-16-29(4-2)22-19-20(9-10-21(22)28)26-27-23-30(13-7-5-11-24)17-18-31(23)14-8-6-12-25/h9-10,17-19H,3-8,11-16,24-25H2,1-2H3/q+1/p+2
InChIKeyHRRCWWKQFUCQNM-UHFFFAOYSA-P
MW429.64 g/mol
LogP1.90
Rot. Bonds12

About 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium

4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium (PubChem CID 140852939) has the molecular formula C23H41N8+3 and a molecular weight of 429.64 g/mol. Its IUPAC name is 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium.

Molecular Properties

Compound Name4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium
PubChem CID140852939
Molecular FormulaC23H41N8+3
Molecular Weight429.64 g/mol
Exact Mass429.34
IUPAC Name4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium
SMILESCCN1CCN(CC)c2cc(/N=N/c3n(CCCC[NH3+])cc[n+]3CCCC[NH3+])ccc21
InChIInChI=1S/C23H39N8/c1-3-28-15-16-29(4-2)22-19-20(9-10-21(22)28)26-27-23-30(13-7-5-11-24)17-18-31(23)14-8-6-12-25/h9-10,17-19H,3-8,11-16,24-25H2,1-2H3/q+1/p+2
InChIKeyHRRCWWKQFUCQNM-UHFFFAOYSA-P
XLogP1.90
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': '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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Related Compounds

3-[3-(3-azaniumylpropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium tribromide
CID 140852041
4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium
CID 140890689
3-[3-(3-aminopropyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]propylazanium;bromide;dichloride
CID 158130495
6-bromo-1,1,1-trifluorohexan-2-one;N-[3-[2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide;(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)-(1H-imidazol-2-yl)diazene;bromide
CID 159308446
2,2,2-trifluoro-N-[3-[2-[[1-methyl-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-6-yl]diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]acetamide
CID 134327533
3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine
CID 134353355
(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
4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline
CID 161248248
4-[3-(4-aminobutyl)-2-[2-(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)hydrazinyl]imidazol-3-ium-1-yl]butan-1-amine
CID 134355047
N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)
CID 158368004
N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
CID 122549869
3-[2-[(5-amino-1-methylpyrazol-4-yl)diazenyl]-3-(3-azaniumylpropyl)imidazol-1-ium-1-yl]propylazanium;tris(2,2,2-trifluoroacetate)
CID 140852025

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium?
The IUPAC name of 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium (CID 140852939) is 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium.
What is the SMILES notation for 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium?
The canonical SMILES for 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium is CCN1CCN(CC)c2cc(/N=N/c3n(CCCC[NH3+])cc[n+]3CCCC[NH3+])ccc21.
What is the InChIKey of 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium?
The InChIKey is HRRCWWKQFUCQNM-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H39N8/c1-3-28-15-16-29(4-2)22-19-20(9-10-21(22)28)26-27-23-30(13-7-5-11-24)17-18-31(23)14-8-6-12-25/h9-10,17-19H,3-8,11-16,24-25H2,1-2H3/q+1/p+2.
What are the key properties of 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium?
4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium has a molecular weight of 429.64 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-azaniumylbutyl)-2-[(1,4-diethyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium is sourced from PubChem (CID 140852939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).