[3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene

C28H38Cl2N3O3+ — CID 143632914

IUPAC[3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene
SMILESCCOCc1ccc(Cl)c(Cl)c1.C[NH+](C)Cc1nc(C(CO)(c2ccccc2)C2CCCCC2)no1
InChIInChI=1S/C19H27N3O2.C9H10Cl2O/c1-22(2)13-17-20-18(21-24-17)19(14-23,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-12-6-7-3-4-8(10)9(11)5-7/h3,5-6,9-10,16,23H,4,7-8,11-14H2,1-2H3;3-5H,2,6H2,1H3/p+1
InChIKeyRTWUHUJDZMKFKU-UHFFFAOYSA-O
MW535.54 g/mol
LogP5.10
Rot. Bonds9

About [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene

[3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene (PubChem CID 143632914) has the molecular formula C28H38Cl2N3O3+ and a molecular weight of 535.54 g/mol. Its IUPAC name is [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene.

Molecular Properties

Compound Name[3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene
PubChem CID143632914
Molecular FormulaC28H38Cl2N3O3+
Molecular Weight535.54 g/mol
Exact Mass534.23
IUPAC Name[3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene
SMILESCCOCc1ccc(Cl)c(Cl)c1.C[NH+](C)Cc1nc(C(CO)(c2ccccc2)C2CCCCC2)no1
InChIInChI=1S/C19H27N3O2.C9H10Cl2O/c1-22(2)13-17-20-18(21-24-17)19(14-23,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-12-6-7-3-4-8(10)9(11)5-7/h3,5-6,9-10,16,23H,4,7-8,11-14H2,1-2H3;3-5H,2,6H2,1H3/p+1
InChIKeyRTWUHUJDZMKFKU-UHFFFAOYSA-O
XLogP5.10
TPSA72.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene?
The IUPAC name of [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene (CID 143632914) is [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene.
What is the SMILES notation for [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene?
The canonical SMILES for [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene is CCOCc1ccc(Cl)c(Cl)c1.C[NH+](C)Cc1nc(C(CO)(c2ccccc2)C2CCCCC2)no1.
What is the InChIKey of [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene?
The InChIKey is RTWUHUJDZMKFKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O2.C9H10Cl2O/c1-22(2)13-17-20-18(21-24-17)19(14-23,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-12-6-7-3-4-8(10)9(11)5-7/h3,5-6,9-10,16,23H,4,7-8,11-14H2,1-2H3;3-5H,2,6H2,1H3/p+1.
What are the key properties of [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene?
[3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene has a molecular weight of 535.54 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-cyclohexyl-2-hydroxy-1-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl-dimethylazanium;1,2-dichloro-4-(ethoxymethyl)benzene is sourced from PubChem (CID 143632914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).