(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

C17H29BrN2O4+2 — CID 7424723

IUPAC(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@H](O)COCCOc2ccccc2Br)CC1
InChIInChI=1S/C17H27BrN2O4/c18-16-3-1-2-4-17(16)24-12-11-23-14-15(22)13-20-7-5-19(6-8-20)9-10-21/h1-4,15,21-22H,5-14H2/p+2/t15-/m0/s1
InChIKeyJSXOYSCSKQJANK-HNNXBMFYSA-P
MW405.33 g/mol
LogP-2.02
Rot. Bonds10

About (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (PubChem CID 7424723) has the molecular formula C17H29BrN2O4+2 and a molecular weight of 405.33 g/mol. Its IUPAC name is (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
PubChem CID7424723
Molecular FormulaC17H29BrN2O4+2
Molecular Weight405.33 g/mol
Exact Mass404.13
IUPAC Name(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@H](O)COCCOc2ccccc2Br)CC1
InChIInChI=1S/C17H27BrN2O4/c18-16-3-1-2-4-17(16)24-12-11-23-14-15(22)13-20-7-5-19(6-8-20)9-10-21/h1-4,15,21-22H,5-14H2/p+2/t15-/m0/s1
InChIKeyJSXOYSCSKQJANK-HNNXBMFYSA-P
XLogP-2.02
TPSA67.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
(2R)-1-(2-bromophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7371555
1-[2-[2-(2-bromophenoxy)ethoxy]ethyl]piperazine-1,4-diium
CID 2298409
(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 6945098
1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 4743647
1-[2-(2-bromophenoxy)ethoxy]-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859425
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424701
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
ethyl 1-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxylate
CID 7124046
(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386839
1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 4742964
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 30837239

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (CID 7424723) is (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is OCC[NH+]1CC[NH+](C[C@H](O)COCCOc2ccccc2Br)CC1.
What is the InChIKey of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The InChIKey is JSXOYSCSKQJANK-HNNXBMFYSA-P. The full InChI is InChI=1S/C17H27BrN2O4/c18-16-3-1-2-4-17(16)24-12-11-23-14-15(22)13-20-7-5-19(6-8-20)9-10-21/h1-4,15,21-22H,5-14H2/p+2/t15-/m0/s1.
What are the key properties of (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol has a molecular weight of 405.33 g/mol, XLogP of -2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is sourced from PubChem (CID 7424723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).