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

C17H26N7+ — CID 20741728

IUPAC2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N2CCN(CCN)CC2)cc1
InChIInChI=1S/C17H26N7/c1-21-9-10-22(2)17(21)20-19-15-3-5-16(6-4-15)24-13-11-23(8-7-18)12-14-24/h3-6,9-10H,7-8,11-14,18H2,1-2H3/q+1
InChIKeyBQVZTZAOXBXCBQ-UHFFFAOYSA-N
MW328.44 g/mol
LogP1.35
Rot. Bonds5

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

2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine (PubChem CID 20741728) has the molecular formula C17H26N7+ and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine
PubChem CID20741728
Molecular FormulaC17H26N7+
Molecular Weight328.44 g/mol
Exact Mass328.22
IUPAC Name2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine
SMILESCn1cc[n+](C)c1/N=N/c1ccc(N2CCN(CCN)CC2)cc1
InChIInChI=1S/C17H26N7/c1-21-9-10-22(2)17(21)20-19-15-3-5-16(6-4-15)24-13-11-23(8-7-18)12-14-24/h3-6,9-10H,7-8,11-14,18H2,1-2H3/q+1
InChIKeyBQVZTZAOXBXCBQ-UHFFFAOYSA-N
XLogP1.35
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
CID 145155356
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine
CID 18440675
1-amino-3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propan-2-ol;ethane
CID 145155320
(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
3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile
CID 22957477

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine (CID 20741728) is 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine is Cn1cc[n+](C)c1/N=N/c1ccc(N2CCN(CCN)CC2)cc1.
What is the InChIKey of 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine?
The InChIKey is BQVZTZAOXBXCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N7/c1-21-9-10-22(2)17(21)20-19-15-3-5-16(6-4-15)24-13-11-23(8-7-18)12-14-24/h3-6,9-10H,7-8,11-14,18H2,1-2H3/q+1.
What are the key properties of 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine?
2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine has a molecular weight of 328.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 20741728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).