(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol

C18H22N3O3+ — CID 6952641

IUPAC(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c22-18(15-6-8-17(9-7-15)21(23)24)14-19-10-12-20(13-11-19)16-4-2-1-3-5-16/h1-9,18,22H,10-14H2/p+1/t18-/m1/s1
InChIKeyGTXQPKMVXFQXLR-GOSISDBHSA-O
MW328.39 g/mol
LogP1.03
Rot. Bonds5

About (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol

(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol (PubChem CID 6952641) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
PubChem CID6952641
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
SMILESO=[N+]([O-])c1ccc([C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O3/c22-18(15-6-8-17(9-7-15)21(23)24)14-19-10-12-20(13-11-19)16-4-2-1-3-5-16/h1-9,18,22H,10-14H2/p+1/t18-/m1/s1
InChIKeyGTXQPKMVXFQXLR-GOSISDBHSA-O
XLogP1.03
TPSA71.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7085021
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 8005106
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8590814
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8590828
1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7441180
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol?
The IUPAC name of (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol (CID 6952641) is (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol.
What is the SMILES notation for (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol?
The canonical SMILES for (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol is O=[N+]([O-])c1ccc([C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol?
The InChIKey is GTXQPKMVXFQXLR-GOSISDBHSA-O. The full InChI is InChI=1S/C18H21N3O3/c22-18(15-6-8-17(9-7-15)21(23)24)14-19-10-12-20(13-11-19)16-4-2-1-3-5-16/h1-9,18,22H,10-14H2/p+1/t18-/m1/s1.
What are the key properties of (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol?
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol has a molecular weight of 328.39 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol is sourced from PubChem (CID 6952641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).