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

C31H45N2O6S+ — CID 87200014

IUPAC[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid
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;
InChIKeyHJWDXULWMIUNGL-UHFFFAOYSA-N
MW573.78 g/mol
LogP5.82
Rot. Bonds10

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

[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid (PubChem CID 87200014) has the molecular formula C31H45N2O6S+ and a molecular weight of 573.78 g/mol. Its IUPAC name is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid.

Molecular Properties

Compound Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid
PubChem CID87200014
Molecular FormulaC31H45N2O6S+
Molecular Weight573.78 g/mol
Exact Mass573.30
IUPAC Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid
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;
InChIKeyHJWDXULWMIUNGL-UHFFFAOYSA-N
XLogP5.82
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid?
The IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid (CID 87200014) is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid.
What is the SMILES notation for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid?
The canonical SMILES for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid is CC(C)(CC[N+](C)(C)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1)Oc1ccccc1.CS(=O)(=O)O.
What is the InChIKey of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid?
The InChIKey is HJWDXULWMIUNGL-UHFFFAOYSA-N. 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;.
What are the key properties of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid?
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-(3-methyl-3-phenoxybutyl)azanium;methanesulfonic acid has a molecular weight of 573.78 g/mol, XLogP of 5.82, 10 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-methyl-3-phenoxybutyl)azanium;methanesulfonic acid is sourced from PubChem (CID 87200014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).