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

C35H44N2O6S — CID 87200115

IUPAC[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate
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;/p-1/t28-;/m0./s1
InChIKeyKDYCURRWXVUWNQ-JCOPYZAKSA-M
MW620.81 g/mol
LogP6.44
Rot. Bonds11

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

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate (PubChem CID 87200115) has the molecular formula C35H44N2O6S and a molecular weight of 620.81 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate
PubChem CID87200115
Molecular FormulaC35H44N2O6S
Molecular Weight620.81 g/mol
Exact Mass620.29
IUPAC Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate
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;/p-1/t28-;/m0./s1
InChIKeyKDYCURRWXVUWNQ-JCOPYZAKSA-M
XLogP6.44
TPSA112.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate (CID 87200115) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate is C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate?
The InChIKey is KDYCURRWXVUWNQ-JCOPYZAKSA-M. 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;/p-1/t28-;/m0./s1.
What are the key properties of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate?
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate has a molecular weight of 620.81 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 87200115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).