(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol

C19H25N3O3+2 — CID 6952643

IUPAC(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O3/c23-19(17-6-8-18(9-7-17)22(24)25)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9,19,23H,10-15H2/p+2/t19-/m0/s1
InChIKeyNOOZVSMQWFDGGH-IBGZPJMESA-P
MW343.43 g/mol
LogP-0.39
Rot. Bonds6

About (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol

(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol (PubChem CID 6952643) has the molecular formula C19H25N3O3+2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
PubChem CID6952643
Molecular FormulaC19H25N3O3+2
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O3/c23-19(17-6-8-18(9-7-17)22(24)25)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9,19,23H,10-15H2/p+2/t19-/m0/s1
InChIKeyNOOZVSMQWFDGGH-IBGZPJMESA-P
XLogP-0.39
TPSA72.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
CID 7443803
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981701
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol?
The IUPAC name of (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol (CID 6952643) is (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc([C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol?
The InChIKey is NOOZVSMQWFDGGH-IBGZPJMESA-P. The full InChI is InChI=1S/C19H23N3O3/c23-19(17-6-8-18(9-7-17)22(24)25)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9,19,23H,10-15H2/p+2/t19-/m0/s1.
What are the key properties of (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol?
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol has a molecular weight of 343.43 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 6952643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).