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

C35H45N2O6S+ — CID 87200116

IUPAC[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H37N2O3.C7H8O3S/c1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-29-27(33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24;1-6-2-4-7(5-3-6)11(8,9)10/h3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyKDYCURRWXVUWNQ-UHFFFAOYSA-N
MW621.82 g/mol
LogP6.78
Rot. Bonds11

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

[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid (PubChem CID 87200116) 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-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid
PubChem CID87200116
Molecular FormulaC35H45N2O6S+
Molecular Weight621.82 g/mol
Exact Mass621.30
IUPAC Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H37N2O3.C7H8O3S/c1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-29-27(33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24;1-6-2-4-7(5-3-6)11(8,9)10/h3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyKDYCURRWXVUWNQ-UHFFFAOYSA-N
XLogP6.78
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 ≤ 56.78
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid?
The IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid (CID 87200116) is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid.
What is the SMILES notation for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid?
The canonical SMILES for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid is C[N+](C)(CCCOc1ccccc1)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-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid?
The InChIKey is KDYCURRWXVUWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O3.C7H8O3S/c1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-29-27(33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24;1-6-2-4-7(5-3-6)11(8,9)10/h3,5-7,10-11,13-14,17-18,21,24,31H,4,8-9,12,15-16,19-20,22H2,1-2H3;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-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid?
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid has a molecular weight of 621.82 g/mol, XLogP of 6.78, 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-(3-phenoxypropyl)azanium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87200116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).