N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline

C20H24N5+ — CID 58992134

IUPACN-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(Nc2ccc(/N=N/c3n(C)cc[n+]3C)cc2)cc1
InChIInChI=1S/C20H23N5/c1-15(2)16-5-7-17(8-6-16)21-18-9-11-19(12-10-18)22-23-20-24(3)13-14-25(20)4/h5-15H,1-4H3/p+1
InChIKeyGZCPIERRGXKEJD-UHFFFAOYSA-O
MW334.45 g/mol
LogP5.13
Rot. Bonds5

About N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline

N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline (PubChem CID 58992134) has the molecular formula C20H24N5+ and a molecular weight of 334.45 g/mol. Its IUPAC name is N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline
PubChem CID58992134
Molecular FormulaC20H24N5+
Molecular Weight334.45 g/mol
Exact Mass334.20
IUPAC NameN-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(Nc2ccc(/N=N/c3n(C)cc[n+]3C)cc2)cc1
InChIInChI=1S/C20H23N5/c1-15(2)16-5-7-17(8-6-16)21-18-9-11-19(12-10-18)22-23-20-24(3)13-14-25(20)4/h5-15H,1-4H3/p+1
InChIKeyGZCPIERRGXKEJD-UHFFFAOYSA-O
XLogP5.13
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline?
The IUPAC name of N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline (CID 58992134) is N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline is CC(C)c1ccc(Nc2ccc(/N=N/c3n(C)cc[n+]3C)cc2)cc1.
What is the InChIKey of N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline?
The InChIKey is GZCPIERRGXKEJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N5/c1-15(2)16-5-7-17(8-6-16)21-18-9-11-19(12-10-18)22-23-20-24(3)13-14-25(20)4/h5-15H,1-4H3/p+1.
What are the key properties of N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline?
N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline has a molecular weight of 334.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline is sourced from PubChem (CID 58992134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).