[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium

C30H42N3O5S+ — CID 74386003

IUPAC[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium
SMILESCN(C)S(=O)(=O)c1ccc(COCC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)cc1
InChIInChI=1S/C30H42N3O5S/c1-32(2)39(35,36)28-17-15-24(16-18-28)23-37-20-19-33(3,4)22-27-21-31-29(38-27)30(34,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5,7-8,11-12,15-18,21,26,34H,6,9-10,13-14,19-20,22-23H2,1-4H3/q+1
InChIKeyQXZLFDNNFWWAMR-UHFFFAOYSA-N
MW556.75 g/mol
LogP4.53
Rot. Bonds12

About [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium

[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium (PubChem CID 74386003) has the molecular formula C30H42N3O5S+ and a molecular weight of 556.75 g/mol. Its IUPAC name is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium
PubChem CID74386003
Molecular FormulaC30H42N3O5S+
Molecular Weight556.75 g/mol
Exact Mass556.28
IUPAC Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium
SMILESCN(C)S(=O)(=O)c1ccc(COCC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)cc1
InChIInChI=1S/C30H42N3O5S/c1-32(2)39(35,36)28-17-15-24(16-18-28)23-37-20-19-33(3,4)22-27-21-31-29(38-27)30(34,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5,7-8,11-12,15-18,21,26,34H,6,9-10,13-14,19-20,22-23H2,1-4H3/q+1
InChIKeyQXZLFDNNFWWAMR-UHFFFAOYSA-N
XLogP4.53
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 54.53
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium?
The IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium (CID 74386003) is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium.
What is the SMILES notation for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium?
The canonical SMILES for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium is CN(C)S(=O)(=O)c1ccc(COCC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)cc1.
What is the InChIKey of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium?
The InChIKey is QXZLFDNNFWWAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N3O5S/c1-32(2)39(35,36)28-17-15-24(16-18-28)23-37-20-19-33(3,4)22-27-21-31-29(38-27)30(34,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5,7-8,11-12,15-18,21,26,34H,6,9-10,13-14,19-20,22-23H2,1-4H3/q+1.
What are the key properties of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium?
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium has a molecular weight of 556.75 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 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-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 74386003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).