2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium

C14H22N2O2 — CID 172771931

IUPAC2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium
SMILESC[N+]1(C)CCNC1.Cc1ccc(C(=O)[O-])c(C)c1
InChIInChI=1S/C9H10O2.C5H13N2/c1-6-3-4-8(9(10)11)7(2)5-6;1-7(2)4-3-6-5-7/h3-5H,1-2H3,(H,10,11);6H,3-5H2,1-2H3/q;+1/p-1
InChIKeyNBODYCAGUAEUIB-UHFFFAOYSA-M
MW250.34 g/mol
LogP0.29
Rot. Bonds1

About 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium

2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium (PubChem CID 172771931) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium.

Molecular Properties

Compound Name2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium
PubChem CID172771931
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium
SMILESC[N+]1(C)CCNC1.Cc1ccc(C(=O)[O-])c(C)c1
InChIInChI=1S/C9H10O2.C5H13N2/c1-6-3-4-8(9(10)11)7(2)5-6;1-7(2)4-3-6-5-7/h3-5H,1-2H3,(H,10,11);6H,3-5H2,1-2H3/q;+1/p-1
InChIKeyNBODYCAGUAEUIB-UHFFFAOYSA-M
XLogP0.29
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate
CID 14265727
fluoro 3-[(E,3E)-1-amino-3-(1-tert-butyl-5-methylidene-2-oxoimidazolidin-4-ylidene)prop-1-en-2-yl]-4-cyclopropylbenzoate
CID 144140152
1-Methylpiperazine;4-methyl-3-(trifluoromethyl)benzoic acid
CID 174505651
Pyrrolidinium p-toluate
CID 129699393
2-Imidazolinone toluate
CID 137333513
Ethyl 2-[2-imidazolidin-2-ylidene-3-(4-methylphenyl)-3-oxopropyl]benzoate
CID 12026077
Azetidine;2,4-dimethylbenzoic acid
CID 17968689
5-Methyl-2-(1-pyrrolidin-3-ylethyl)benzoic acid
CID 20138084
2-Imidazolidin-2-yl-4-methylbenzoic acid
CID 54188298
1H-Imidazolium, 3-ethyl-1-methyl-, benzoate (1:1)
CID 57348718
1,2,3,4-Tetramethylimidazolidin-1-ium 2-carboxybenzoate
CID 57370426
2-methyl-1-[2-(methylamino)ethyl]-3H-indene-5-carboxylic acid
CID 58168725

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium?
The IUPAC name of 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium (CID 172771931) is 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium.
What is the SMILES notation for 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium?
The canonical SMILES for 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium is C[N+]1(C)CCNC1.Cc1ccc(C(=O)[O-])c(C)c1.
What is the InChIKey of 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium?
The InChIKey is NBODYCAGUAEUIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O2.C5H13N2/c1-6-3-4-8(9(10)11)7(2)5-6;1-7(2)4-3-6-5-7/h3-5H,1-2H3,(H,10,11);6H,3-5H2,1-2H3/q;+1/p-1.
What are the key properties of 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium?
2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium has a molecular weight of 250.34 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzoate;1,1-dimethylimidazolidin-1-ium is sourced from PubChem (CID 172771931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).