azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate

C16H21NO5 — CID 139085668

IUPACazanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1C.O.O.[NH4+]
InChIInChI=1S/C16H14O3.H3N.2H2O/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19;;;/h3-9H,1-2H3,(H,18,19);1H3;2*1H2
InChIKeyDIRAEJNVJAVOFE-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.62
Rot. Bonds3

About azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate

azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate (PubChem CID 139085668) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate.

Molecular Properties

Compound Nameazanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate
PubChem CID139085668
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameazanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1C.O.O.[NH4+]
InChIInChI=1S/C16H14O3.H3N.2H2O/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19;;;/h3-9H,1-2H3,(H,18,19);1H3;2*1H2
InChIKeyDIRAEJNVJAVOFE-UHFFFAOYSA-N
XLogP0.62
TPSA156.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dimethylbenzoyl)benzoate
CID 4526891
(3,4-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722768
(3,4-dimethylphenyl)-(2-fluoro-3-methylphenyl)methanone
CID 81481355
2-(4-fluorobenzoyl)benzoate
CID 5082940
[(E)-3-phenylprop-2-enyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 2447236
(2,3-difluoro-4-methylphenyl)-(3,4-dimethylphenyl)methanone
CID 107515111
3-[[2-(3,4-dimethylbenzoyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249313
2-(4-bromo-3-methylbenzoyl)benzoic acid
CID 123816011
(3,4-dimethylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43337407
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
lead(2+) dihydride;phthalate
CID 155293254

Frequently Asked Questions

What is the IUPAC name of azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate?
The IUPAC name of azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate (CID 139085668) is azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate.
What is the SMILES notation for azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate?
The canonical SMILES for azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate is Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1C.O.O.[NH4+].
What is the InChIKey of azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate?
The InChIKey is DIRAEJNVJAVOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.H3N.2H2O/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19;;;/h3-9H,1-2H3,(H,18,19);1H3;2*1H2.
What are the key properties of azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate?
azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate has a molecular weight of 307.35 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;2-(3,4-dimethylbenzoyl)benzoate;dihydrate is sourced from PubChem (CID 139085668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).