[2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium

C30H41N2O2+ — CID 88971882

IUPAC[2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium
SMILESCc1ccc(COCC[N+](C)(C)Cc2cnc(C(CC3CCCCC3)c3ccccc3)o2)cc1
InChIInChI=1S/C30H41N2O2/c1-24-14-16-26(17-15-24)23-33-19-18-32(2,3)22-28-21-31-30(34-28)29(27-12-8-5-9-13-27)20-25-10-6-4-7-11-25/h5,8-9,12-17,21,25,29H,4,6-7,10-11,18-20,22-23H2,1-3H3/q+1
InChIKeyGUKKCDJWFACOKA-UHFFFAOYSA-N
MW461.67 g/mol
LogP6.88
Rot. Bonds11

About [2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium

[2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium (PubChem CID 88971882) has the molecular formula C30H41N2O2+ and a molecular weight of 461.67 g/mol. Its IUPAC name is [2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium.

Molecular Properties

Compound Name[2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium
PubChem CID88971882
Molecular FormulaC30H41N2O2+
Molecular Weight461.67 g/mol
Exact Mass461.32
IUPAC Name[2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium
SMILESCc1ccc(COCC[N+](C)(C)Cc2cnc(C(CC3CCCCC3)c3ccccc3)o2)cc1
InChIInChI=1S/C30H41N2O2/c1-24-14-16-26(17-15-24)23-33-19-18-32(2,3)22-28-21-31-30(34-28)29(27-12-8-5-9-13-27)20-25-10-6-4-7-11-25/h5,8-9,12-17,21,25,29H,4,6-7,10-11,18-20,22-23H2,1-3H3/q+1
InChIKeyGUKKCDJWFACOKA-UHFFFAOYSA-N
XLogP6.88
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium?
The IUPAC name of [2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium (CID 88971882) is [2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium.
What is the SMILES notation for [2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium?
The canonical SMILES for [2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium is Cc1ccc(COCC[N+](C)(C)Cc2cnc(C(CC3CCCCC3)c3ccccc3)o2)cc1.
What is the InChIKey of [2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium?
The InChIKey is GUKKCDJWFACOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N2O2/c1-24-14-16-26(17-15-24)23-33-19-18-32(2,3)22-28-21-31-30(34-28)29(27-12-8-5-9-13-27)20-25-10-6-4-7-11-25/h5,8-9,12-17,21,25,29H,4,6-7,10-11,18-20,22-23H2,1-3H3/q+1.
What are the key properties of [2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium?
[2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium has a molecular weight of 461.67 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclohexyl-1-phenylethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[(4-methylphenyl)methoxy]ethyl]azanium is sourced from PubChem (CID 88971882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).