3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

C23H42N7+3 — CID 59146689

IUPAC3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc1
InChIInChI=1S/C23H42N7/c1-26-17-18-27(2)23(26)25-24-21-11-13-22(14-12-21)28(15-9-19-29(3,4)5)16-10-20-30(6,7)8/h11-14,17-18H,9-10,15-16,19-20H2,1-8H3/q+3
InChIKeyCNOFVUOAIVIBTA-UHFFFAOYSA-N
MW416.64 g/mol
LogP3.26
Rot. Bonds11

About 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium

3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (PubChem CID 59146689) has the molecular formula C23H42N7+3 and a molecular weight of 416.64 g/mol. Its IUPAC name is 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
PubChem CID59146689
Molecular FormulaC23H42N7+3
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc1
InChIInChI=1S/C23H42N7/c1-26-17-18-27(2)23(26)25-24-21-11-13-22(14-12-21)28(15-9-19-29(3,4)5)16-10-20-30(6,7)8/h11-14,17-18H,9-10,15-16,19-20H2,1-8H3/q+3
InChIKeyCNOFVUOAIVIBTA-UHFFFAOYSA-N
XLogP3.26
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride
CID 162307904
4-[N-(4-azaniumylbutyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]butylazanium;dichloride;iodide
CID 140900688
N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
CID 163804345
3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile
CID 22957477
N'-[5-(chloroamino)pentyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
CID 122549857
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium
CID 58601758
(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene
CID 58785058
4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
CID 59180987
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
CID 145155356
bis(5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine);hexachloride
CID 140772057

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
The IUPAC name of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium (CID 59146689) is 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is Cn1cc[n+](C)c1/N=N/c1ccc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc1.
What is the InChIKey of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
The InChIKey is CNOFVUOAIVIBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N7/c1-26-17-18-27(2)23(26)25-24-21-11-13-22(14-12-21)28(15-9-19-29(3,4)5)16-10-20-30(6,7)8/h11-14,17-18H,9-10,15-16,19-20H2,1-8H3/q+3.
What are the key properties of 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium?
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium has a molecular weight of 416.64 g/mol, XLogP of 3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium is sourced from PubChem (CID 59146689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).