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

C28H35BrCl2N2O3 — CID 87209278

IUPAC[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCOCc1ccc(Cl)c(Cl)c1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.[Br-]
InChIInChI=1S/C28H35Cl2N2O3.BrH/c1-32(2,15-16-34-20-21-13-14-25(29)26(30)17-21)19-24-18-31-27(35-24)28(33,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3,5-6,9-10,13-14,17-18,23,33H,4,7-8,11-12,15-16,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyRXPYMUKTZIQPBW-UHFFFAOYSA-M
MW598.41 g/mol
LogP3.59
Rot. Bonds10

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

[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide (PubChem CID 87209278) has the molecular formula C28H35BrCl2N2O3 and a molecular weight of 598.41 g/mol. Its IUPAC name is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide.

Molecular Properties

Compound Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide
PubChem CID87209278
Molecular FormulaC28H35BrCl2N2O3
Molecular Weight598.41 g/mol
Exact Mass596.12
IUPAC Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide
SMILESC[N+](C)(CCOCc1ccc(Cl)c(Cl)c1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.[Br-]
InChIInChI=1S/C28H35Cl2N2O3.BrH/c1-32(2,15-16-34-20-21-13-14-25(29)26(30)17-21)19-24-18-31-27(35-24)28(33,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3,5-6,9-10,13-14,17-18,23,33H,4,7-8,11-12,15-16,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyRXPYMUKTZIQPBW-UHFFFAOYSA-M
XLogP3.59
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide?
The IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide (CID 87209278) is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide.
What is the SMILES notation for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide?
The canonical SMILES for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide is C[N+](C)(CCOCc1ccc(Cl)c(Cl)c1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.[Br-].
What is the InChIKey of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide?
The InChIKey is RXPYMUKTZIQPBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35Cl2N2O3.BrH/c1-32(2,15-16-34-20-21-13-14-25(29)26(30)17-21)19-24-18-31-27(35-24)28(33,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3,5-6,9-10,13-14,17-18,23,33H,4,7-8,11-12,15-16,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide?
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide has a molecular weight of 598.41 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide is sourced from PubChem (CID 87209278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).