(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol

C19H25BrN2O+2 — CID 7107356

IUPAC(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
SMILESO[C@H](C[NH+]1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O/c20-18-8-6-17(7-9-18)19(23)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,19,23H,10-15H2/p+2/t19-/m1/s1
InChIKeyGWEAYNAKNNEYOS-LJQANCHMSA-P
MW377.33 g/mol
LogP0.47
Rot. Bonds5

About (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol

(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol (PubChem CID 7107356) has the molecular formula C19H25BrN2O+2 and a molecular weight of 377.33 g/mol. Its IUPAC name is (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
PubChem CID7107356
Molecular FormulaC19H25BrN2O+2
Molecular Weight377.33 g/mol
Exact Mass376.11
IUPAC Name(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
SMILESO[C@H](C[NH+]1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2O/c20-18-8-6-17(7-9-18)19(23)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,19,23H,10-15H2/p+2/t19-/m1/s1
InChIKeyGWEAYNAKNNEYOS-LJQANCHMSA-P
XLogP0.47
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-propan-2-yloxypropan-2-ol
CID 4745977
1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 6981564
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
CID 7478090
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7036635
(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol
CID 6590867
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol?
The IUPAC name of (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol (CID 7107356) is (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol.
What is the SMILES notation for (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol?
The canonical SMILES for (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol is O[C@H](C[NH+]1CC[NH+](Cc2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol?
The InChIKey is GWEAYNAKNNEYOS-LJQANCHMSA-P. The full InChI is InChI=1S/C19H23BrN2O/c20-18-8-6-17(7-9-18)19(23)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16/h1-9,19,23H,10-15H2/p+2/t19-/m1/s1.
What are the key properties of (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol?
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol has a molecular weight of 377.33 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol is sourced from PubChem (CID 7107356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).