sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate

C20H23N2NaO5 — CID 70188542

IUPACsodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate
SMILESCc1ccc(-c2ncc[nH]2)cc1C(O)c1c(C)cc(C(=O)[O-])cc1C.O.O.[Na+]
InChIInChI=1S/C20H20N2O3.Na.2H2O/c1-11-4-5-14(19-21-6-7-22-19)10-16(11)18(23)17-12(2)8-15(20(24)25)9-13(17)3;;;/h4-10,18,23H,1-3H3,(H,21,22)(H,24,25);;2*1H2/q;+1;;/p-1
InChIKeyCTIZGEICJGOECM-UHFFFAOYSA-M
MW394.40 g/mol
LogP-2.20
Rot. Bonds4

About sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate

sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate (PubChem CID 70188542) has the molecular formula C20H23N2NaO5 and a molecular weight of 394.40 g/mol. Its IUPAC name is sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate.

Molecular Properties

Compound Namesodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate
PubChem CID70188542
Molecular FormulaC20H23N2NaO5
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Namesodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate
SMILESCc1ccc(-c2ncc[nH]2)cc1C(O)c1c(C)cc(C(=O)[O-])cc1C.O.O.[Na+]
InChIInChI=1S/C20H20N2O3.Na.2H2O/c1-11-4-5-14(19-21-6-7-22-19)10-16(11)18(23)17-12(2)8-15(20(24)25)9-13(17)3;;;/h4-10,18,23H,1-3H3,(H,21,22)(H,24,25);;2*1H2/q;+1;;/p-1
InChIKeyCTIZGEICJGOECM-UHFFFAOYSA-M
XLogP-2.20
TPSA152.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate?
The IUPAC name of sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate (CID 70188542) is sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate.
What is the SMILES notation for sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate?
The canonical SMILES for sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate is Cc1ccc(-c2ncc[nH]2)cc1C(O)c1c(C)cc(C(=O)[O-])cc1C.O.O.[Na+].
What is the InChIKey of sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate?
The InChIKey is CTIZGEICJGOECM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20N2O3.Na.2H2O/c1-11-4-5-14(19-21-6-7-22-19)10-16(11)18(23)17-12(2)8-15(20(24)25)9-13(17)3;;;/h4-10,18,23H,1-3H3,(H,21,22)(H,24,25);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate?
sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate has a molecular weight of 394.40 g/mol, XLogP of -2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate is sourced from PubChem (CID 70188542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).