(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide

C18H26BrNO3 — CID 17882

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIInChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1
InChIKeyXMLNCADGRIEXPK-UHFFFAOYSA-M
MW384.31 g/mol
LogP-0.92
Rot. Bonds4

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide (PubChem CID 17882) has the molecular formula C18H26BrNO3 and a molecular weight of 384.31 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide
PubChem CID17882
Molecular FormulaC18H26BrNO3
Molecular Weight384.31 g/mol
Exact Mass383.11
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIInChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1
InChIKeyXMLNCADGRIEXPK-UHFFFAOYSA-M
XLogP-0.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide (CID 17882) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide is C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide?
The InChIKey is XMLNCADGRIEXPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide has a molecular weight of 384.31 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide is sourced from PubChem (CID 17882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).