bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate

C21H33NO6 — CID 68593477

IUPACbis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
SMILESC[NH+](CCO)CCO.Cc1ccc(C(=O)C2(O)CCCCC2C(=O)[O-])cc1C
InChIInChI=1S/C16H20O4.C5H13NO2/c1-10-6-7-12(9-11(10)2)14(17)16(20)8-4-3-5-13(16)15(18)19;1-6(2-4-7)3-5-8/h6-7,9,13,20H,3-5,8H2,1-2H3,(H,18,19);7-8H,2-5H2,1H3
InChIKeyCBJKPONDOVMCPD-UHFFFAOYSA-N
MW395.50 g/mol
LogP-1.36
Rot. Bonds7

About bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate

bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate (PubChem CID 68593477) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
PubChem CID68593477
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Namebis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate
SMILESC[NH+](CCO)CCO.Cc1ccc(C(=O)C2(O)CCCCC2C(=O)[O-])cc1C
InChIInChI=1S/C16H20O4.C5H13NO2/c1-10-6-7-12(9-11(10)2)14(17)16(20)8-4-3-5-13(16)15(18)19;1-6(2-4-7)3-5-8/h6-7,9,13,20H,3-5,8H2,1-2H3,(H,18,19);7-8H,2-5H2,1H3
InChIKeyCBJKPONDOVMCPD-UHFFFAOYSA-N
XLogP-1.36
TPSA122.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate (CID 68593477) is bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate is C[NH+](CCO)CCO.Cc1ccc(C(=O)C2(O)CCCCC2C(=O)[O-])cc1C.
What is the InChIKey of bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is CBJKPONDOVMCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4.C5H13NO2/c1-10-6-7-12(9-11(10)2)14(17)16(20)8-4-3-5-13(16)15(18)19;1-6(2-4-7)3-5-8/h6-7,9,13,20H,3-5,8H2,1-2H3,(H,18,19);7-8H,2-5H2,1H3.
What are the key properties of bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate?
bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of -1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methylazanium;2-(3,4-dimethylbenzoyl)-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 68593477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).