[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide

C18H23BrCl2N2O — CID 3064859

IUPAC[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide
SMILESC[N+](C)(Cc1ccccc1Cl)CC(O)CNc1ccccc1Cl.[Br-]
InChIInChI=1S/C18H23Cl2N2O.BrH/c1-22(2,12-14-7-3-4-8-16(14)19)13-15(23)11-21-18-10-6-5-9-17(18)20;/h3-10,15,21,23H,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyWZSFLAWLESSEMN-UHFFFAOYSA-M
MW434.21 g/mol
LogP1.05
Rot. Bonds7

About [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide

[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide (PubChem CID 3064859) has the molecular formula C18H23BrCl2N2O and a molecular weight of 434.21 g/mol. Its IUPAC name is [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide.

Molecular Properties

Compound Name[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide
PubChem CID3064859
Molecular FormulaC18H23BrCl2N2O
Molecular Weight434.21 g/mol
Exact Mass432.04
IUPAC Name[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide
SMILESC[N+](C)(Cc1ccccc1Cl)CC(O)CNc1ccccc1Cl.[Br-]
InChIInChI=1S/C18H23Cl2N2O.BrH/c1-22(2,12-14-7-3-4-8-16(14)19)13-15(23)11-21-18-10-6-5-9-17(18)20;/h3-10,15,21,23H,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyWZSFLAWLESSEMN-UHFFFAOYSA-M
XLogP1.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide?
The IUPAC name of [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide (CID 3064859) is [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide.
What is the SMILES notation for [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide?
The canonical SMILES for [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide is C[N+](C)(Cc1ccccc1Cl)CC(O)CNc1ccccc1Cl.[Br-].
What is the InChIKey of [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide?
The InChIKey is WZSFLAWLESSEMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23Cl2N2O.BrH/c1-22(2,12-14-7-3-4-8-16(14)19)13-15(23)11-21-18-10-6-5-9-17(18)20;/h3-10,15,21,23H,11-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide?
[3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide has a molecular weight of 434.21 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroanilino)-2-hydroxypropyl]-[(2-chlorophenyl)methyl]-dimethylazanium bromide is sourced from PubChem (CID 3064859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).