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

C31H44N2O6S — CID 87200013

IUPAC[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate
SMILESCC(C)(CC[N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Oc1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C30H41N2O3.CH4O3S/c1-29(2,35-26-18-12-7-13-19-26)20-21-32(3,4)23-27-22-31-28(34-27)30(33,24-14-8-5-9-15-24)25-16-10-6-11-17-25;1-5(2,3)4/h5,7-9,12-15,18-19,22,25,33H,6,10-11,16-17,20-21,23H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/t30-;/m0./s1
InChIKeyHJWDXULWMIUNGL-CZCBIWLKSA-M
MW572.77 g/mol
LogP5.48
Rot. Bonds10

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

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate (PubChem CID 87200013) has the molecular formula C31H44N2O6S and a molecular weight of 572.77 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate.

Molecular Properties

Compound Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate
PubChem CID87200013
Molecular FormulaC31H44N2O6S
Molecular Weight572.77 g/mol
Exact Mass572.29
IUPAC Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate
SMILESCC(C)(CC[N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Oc1ccccc1.CS(=O)(=O)[O-]
InChIInChI=1S/C30H41N2O3.CH4O3S/c1-29(2,35-26-18-12-7-13-19-26)20-21-32(3,4)23-27-22-31-28(34-27)30(33,24-14-8-5-9-15-24)25-16-10-6-11-17-25;1-5(2,3)4/h5,7-9,12-15,18-19,22,25,33H,6,10-11,16-17,20-21,23H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/t30-;/m0./s1
InChIKeyHJWDXULWMIUNGL-CZCBIWLKSA-M
XLogP5.48
TPSA112.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-phenoxybutyl)azanium;methanesulfonate?
The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate (CID 87200013) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate.
What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate?
The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate is CC(C)(CC[N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Oc1ccccc1.CS(=O)(=O)[O-].
What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate?
The InChIKey is HJWDXULWMIUNGL-CZCBIWLKSA-M. The full InChI is InChI=1S/C30H41N2O3.CH4O3S/c1-29(2,35-26-18-12-7-13-19-26)20-21-32(3,4)23-27-22-31-28(34-27)30(33,24-14-8-5-9-15-24)25-16-10-6-11-17-25;1-5(2,3)4/h5,7-9,12-15,18-19,22,25,33H,6,10-11,16-17,20-21,23H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/t30-;/m0./s1.
What are the key properties of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate?
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonate has a molecular weight of 572.77 g/mol, XLogP of 5.48, 10 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-methyl-3-phenoxybutyl)azanium;methanesulfonate is sourced from PubChem (CID 87200013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).