2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium

C18H20Br2NO3+ — CID 7012352

IUPAC2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium
SMILESC[NH+](C)CCOC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H19Br2NO3/c1-21(2)11-12-24-17(22)18(23,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,23H,11-12H2,1-2H3/p+1
InChIKeyLKYIXRPXFSQBGB-UHFFFAOYSA-O
MW458.17 g/mol
LogP2.14
Rot. Bonds6

About 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium

2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium (PubChem CID 7012352) has the molecular formula C18H20Br2NO3+ and a molecular weight of 458.17 g/mol. Its IUPAC name is 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium
PubChem CID7012352
Molecular FormulaC18H20Br2NO3+
Molecular Weight458.17 g/mol
Exact Mass455.98
IUPAC Name2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium
SMILESC[NH+](C)CCOC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H19Br2NO3/c1-21(2)11-12-24-17(22)18(23,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,23H,11-12H2,1-2H3/p+1
InChIKeyLKYIXRPXFSQBGB-UHFFFAOYSA-O
XLogP2.14
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.17
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium?
The IUPAC name of 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium (CID 7012352) is 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium.
What is the SMILES notation for 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium?
The canonical SMILES for 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium is C[NH+](C)CCOC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium?
The InChIKey is LKYIXRPXFSQBGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19Br2NO3/c1-21(2)11-12-24-17(22)18(23,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,23H,11-12H2,1-2H3/p+1.
What are the key properties of 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium?
2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium has a molecular weight of 458.17 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium is sourced from PubChem (CID 7012352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).