N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride

C18H22ClN5 — CID 87823141

IUPACN-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride
SMILESC[N+]1(C)C=CNC1/N=N/c1ccc(NCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C18H22N5.ClH/c1-23(2)13-12-19-18(23)22-21-17-10-8-16(9-11-17)20-14-15-6-4-3-5-7-15;/h3-13,18-20H,14H2,1-2H3;1H/q+1;/p-1/b22-21+;
InChIKeyFUCCPHWHHGQIRK-QUABFQRHSA-M
MW343.86 g/mol
LogP0.82
Rot. Bonds5

About N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride

N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride (PubChem CID 87823141) has the molecular formula C18H22ClN5 and a molecular weight of 343.86 g/mol. Its IUPAC name is N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride.

Molecular Properties

Compound NameN-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride
PubChem CID87823141
Molecular FormulaC18H22ClN5
Molecular Weight343.86 g/mol
Exact Mass343.16
IUPAC NameN-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride
SMILESC[N+]1(C)C=CNC1/N=N/c1ccc(NCc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C18H22N5.ClH/c1-23(2)13-12-19-18(23)22-21-17-10-8-16(9-11-17)20-14-15-6-4-3-5-7-15;/h3-13,18-20H,14H2,1-2H3;1H/q+1;/p-1/b22-21+;
InChIKeyFUCCPHWHHGQIRK-QUABFQRHSA-M
XLogP0.82
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride?
The IUPAC name of N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride (CID 87823141) is N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride.
What is the SMILES notation for N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride?
The canonical SMILES for N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride is C[N+]1(C)C=CNC1/N=N/c1ccc(NCc2ccccc2)cc1.[Cl-].
What is the InChIKey of N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride?
The InChIKey is FUCCPHWHHGQIRK-QUABFQRHSA-M. The full InChI is InChI=1S/C18H22N5.ClH/c1-23(2)13-12-19-18(23)22-21-17-10-8-16(9-11-17)20-14-15-6-4-3-5-7-15;/h3-13,18-20H,14H2,1-2H3;1H/q+1;/p-1/b22-21+;.
What are the key properties of N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride?
N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride has a molecular weight of 343.86 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,3-dimethyl-1,2-dihydroimidazol-3-ium-2-yl)diazenyl]aniline chloride is sourced from PubChem (CID 87823141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).