[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid

C35H45N2O6S+ — CID 87200032

IUPAC[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(CCOCc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H37N2O3.C7H8O3S/c1-30(2,18-19-32-22-23-12-6-3-7-13-23)21-26-20-29-27(33-26)28(31,24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,6-9,12-15,20,25,31H,5,10-11,16-19,21-22H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyRWUUPFJVACAWEP-UHFFFAOYSA-N
MW621.82 g/mol
LogP6.53
Rot. Bonds11

About [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid

[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid (PubChem CID 87200032) has the molecular formula C35H45N2O6S+ and a molecular weight of 621.82 g/mol. Its IUPAC name is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid
PubChem CID87200032
Molecular FormulaC35H45N2O6S+
Molecular Weight621.82 g/mol
Exact Mass621.30
IUPAC Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(CCOCc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H37N2O3.C7H8O3S/c1-30(2,18-19-32-22-23-12-6-3-7-13-23)21-26-20-29-27(33-26)28(31,24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,6-9,12-15,20,25,31H,5,10-11,16-19,21-22H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyRWUUPFJVACAWEP-UHFFFAOYSA-N
XLogP6.53
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid?
The IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid (CID 87200032) is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid.
What is the SMILES notation for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid?
The canonical SMILES for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid is C[N+](C)(CCOCc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid?
The InChIKey is RWUUPFJVACAWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O3.C7H8O3S/c1-30(2,18-19-32-22-23-12-6-3-7-13-23)21-26-20-29-27(33-26)28(31,24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,6-9,12-15,20,25,31H,5,10-11,16-19,21-22H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid?
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid has a molecular weight of 621.82 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(2-phenylmethoxyethyl)azanium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87200032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).