[2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene

C21H24N3+ — CID 90906879

IUPAC[2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene
SMILESCc1cc(CC(C)C)ccc1/N=N/c1ccc2ccccc2[n+]1C
InChIInChI=1S/C21H24N3/c1-15(2)13-17-9-11-19(16(3)14-17)22-23-21-12-10-18-7-5-6-8-20(18)24(21)4/h5-12,14-15H,13H2,1-4H3/q+1
InChIKeyUXACAWIJZNRYSK-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.59
Rot. Bonds4

About [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene

[2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene (PubChem CID 90906879) has the molecular formula C21H24N3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene.

Molecular Properties

Compound Name[2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene
PubChem CID90906879
Molecular FormulaC21H24N3+
Molecular Weight318.44 g/mol
Exact Mass318.20
IUPAC Name[2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene
SMILESCc1cc(CC(C)C)ccc1/N=N/c1ccc2ccccc2[n+]1C
InChIInChI=1S/C21H24N3/c1-15(2)13-17-9-11-19(16(3)14-17)22-23-21-12-10-18-7-5-6-8-20(18)24(21)4/h5-12,14-15H,13H2,1-4H3/q+1
InChIKeyUXACAWIJZNRYSK-UHFFFAOYSA-N
XLogP5.59
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene with MolForge

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Related Compounds

1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
ethane;1-methyl-3-(2-methylpropyl)quinolin-1-ium
CID 155692555
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
CID 159255688
1,2,3-trimethyl-6-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium
CID 123682313
1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium
CID 170404969
1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium
CID 123409850
1,3-ditert-butyl-5-(2-methylpropyl)benzene;2-(2-methylpropyl)naphthalene
CID 159258781
1-methyl-2-(2-methylphenyl)-7-(2-methylpropyl)quinoxalin-1-ium
CID 123934161
1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane
CID 145473308
2-[[3-[[2-hydroxy-3-methyl-5-(2-methylpropyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(2-methylpropyl)phenol
CID 137099226
2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium
CID 140920841
1,2,3-trimethylquinolin-1-ium chloride
CID 134987005

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene?
The IUPAC name of [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene (CID 90906879) is [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene.
What is the SMILES notation for [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene?
The canonical SMILES for [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene is Cc1cc(CC(C)C)ccc1/N=N/c1ccc2ccccc2[n+]1C.
What is the InChIKey of [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene?
The InChIKey is UXACAWIJZNRYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3/c1-15(2)13-17-9-11-19(16(3)14-17)22-23-21-12-10-18-7-5-6-8-20(18)24(21)4/h5-12,14-15H,13H2,1-4H3/q+1.
What are the key properties of [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene?
[2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene has a molecular weight of 318.44 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylpropyl)phenyl]-(1-methylquinolin-1-ium-2-yl)diazene is sourced from PubChem (CID 90906879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).