[2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide

C30H41BrN2O3 — CID 25006690

IUPAC[2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide
SMILESC[N+](C)(CCOCCc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCCC2)o1.[Br-]
InChIInChI=1S/C30H41N2O3.BrH/c1-32(2,20-22-34-21-19-25-13-7-5-8-14-25)24-28-23-31-29(35-28)30(33,27-17-11-6-12-18-27)26-15-9-3-4-10-16-26;/h5-8,11-14,17-18,23,26,33H,3-4,9-10,15-16,19-22,24H2,1-2H3;1H/q+1;/p-1
InChIKeyBXWXHOMTXMCVLU-UHFFFAOYSA-M
MW557.57 g/mol
LogP2.72
Rot. Bonds11

About [2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide

[2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide (PubChem CID 25006690) has the molecular formula C30H41BrN2O3 and a molecular weight of 557.57 g/mol. Its IUPAC name is [2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide.

Molecular Properties

Compound Name[2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide
PubChem CID25006690
Molecular FormulaC30H41BrN2O3
Molecular Weight557.57 g/mol
Exact Mass556.23
IUPAC Name[2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide
SMILESC[N+](C)(CCOCCc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCCC2)o1.[Br-]
InChIInChI=1S/C30H41N2O3.BrH/c1-32(2,20-22-34-21-19-25-13-7-5-8-14-25)24-28-23-31-29(35-28)30(33,27-17-11-6-12-18-27)26-15-9-3-4-10-16-26;/h5-8,11-14,17-18,23,26,33H,3-4,9-10,15-16,19-22,24H2,1-2H3;1H/q+1;/p-1
InChIKeyBXWXHOMTXMCVLU-UHFFFAOYSA-M
XLogP2.72
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 52.72
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-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide?
The IUPAC name of [2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide (CID 25006690) is [2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide.
What is the SMILES notation for [2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide?
The canonical SMILES for [2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide is C[N+](C)(CCOCCc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCCC2)o1.[Br-].
What is the InChIKey of [2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide?
The InChIKey is BXWXHOMTXMCVLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H41N2O3.BrH/c1-32(2,20-22-34-21-19-25-13-7-5-8-14-25)24-28-23-31-29(35-28)30(33,27-17-11-6-12-18-27)26-15-9-3-4-10-16-26;/h5-8,11-14,17-18,23,26,33H,3-4,9-10,15-16,19-22,24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide?
[2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide has a molecular weight of 557.57 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide is sourced from PubChem (CID 25006690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).