azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride

C22H28ClNO2 — CID 173216030

IUPACazane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride
SMILESC=Cc1c(C(=O)C(=O)c2ccccc2)cc(CC)c(CC)c1CC.Cl.N
InChIInChI=1S/C22H24O2.ClH.H3N/c1-5-15-14-20(19(8-4)18(7-3)17(15)6-2)22(24)21(23)16-12-10-9-11-13-16;;/h8-14H,4-7H2,1-3H3;1H;1H3
InChIKeyVFBMALRDLKSEID-UHFFFAOYSA-N
MW373.92 g/mol
LogP5.67
Rot. Bonds7

About azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride

azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride (PubChem CID 173216030) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride.

Molecular Properties

Compound Nameazane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride
PubChem CID173216030
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Nameazane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride
SMILESC=Cc1c(C(=O)C(=O)c2ccccc2)cc(CC)c(CC)c1CC.Cl.N
InChIInChI=1S/C22H24O2.ClH.H3N/c1-5-15-14-20(19(8-4)18(7-3)17(15)6-2)22(24)21(23)16-12-10-9-11-13-16;;/h8-14H,4-7H2,1-3H3;1H;1H3
InChIKeyVFBMALRDLKSEID-UHFFFAOYSA-N
XLogP5.67
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.92
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,2-diphenylethane-1,2-dione;1-ethenyl-2-ethylbenzene
CID 174766934
azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide
CID 174431283
1-(2-ethenylphenyl)-2-phenylethane-1,2-dione;hydrochloride
CID 172775927
1-phenyl-2-(2,3,4-triethyl-5-hydroxyphenyl)ethane-1,2-dione
CID 18520311
azane;1-ethenyl-2,3,4-triethylbenzene;hydrochloride
CID 175185911
3-ethenyl-2-ethylbenzoic acid
CID 70289721
azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
CID 70188941
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diethyl-3-(1-phenylethenyl)benzene
CID 18968379
1,2-bis(ethenyl)benzene;1-ethenyl-2-ethylbenzene
CID 18622340
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1,3-bis(ethenyl)-2-ethylbenzene;prop-1-en-2-ylbenzene
CID 173010088

Frequently Asked Questions

What is the IUPAC name of azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride?
The IUPAC name of azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride (CID 173216030) is azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride.
What is the SMILES notation for azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride?
The canonical SMILES for azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride is C=Cc1c(C(=O)C(=O)c2ccccc2)cc(CC)c(CC)c1CC.Cl.N.
What is the InChIKey of azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride?
The InChIKey is VFBMALRDLKSEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2.ClH.H3N/c1-5-15-14-20(19(8-4)18(7-3)17(15)6-2)22(24)21(23)16-12-10-9-11-13-16;;/h8-14H,4-7H2,1-3H3;1H;1H3.
What are the key properties of azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride?
azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride has a molecular weight of 373.92 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride is sourced from PubChem (CID 173216030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).