4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate

C20H24N3O3+ — CID 7444276

IUPAC4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C20H23N3O3/c24-20-9-8-19(23(25)26)15-18(20)16-22-13-11-21(12-14-22)10-4-7-17-5-2-1-3-6-17/h1-9,15,24H,10-14,16H2/p+1/b7-4+
InChIKeyOMTZPYLPOIPAFK-QPJJXVBHSA-O
MW354.43 g/mol
LogP-0.33
Rot. Bonds6

About 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate

4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate (PubChem CID 7444276) has the molecular formula C20H24N3O3+ and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate
PubChem CID7444276
Molecular FormulaC20H24N3O3+
Molecular Weight354.43 g/mol
Exact Mass354.18
IUPAC Name4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])c(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C20H23N3O3/c24-20-9-8-19(23(25)26)15-18(20)16-22-13-11-21(12-14-22)10-4-7-17-5-2-1-3-6-17/h1-9,15,24H,10-14,16H2/p+1/b7-4+
InChIKeyOMTZPYLPOIPAFK-QPJJXVBHSA-O
XLogP-0.33
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
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-(3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 8744944
(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8018779
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 7377573
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135796998
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate
CID 139083427
1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
CID 7047463
1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one
CID 7660391
1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
CID 7047108
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
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

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate?
The IUPAC name of 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate (CID 7444276) is 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate.
What is the SMILES notation for 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate?
The canonical SMILES for 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate is O=[N+]([O-])c1ccc([O-])c(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate?
The InChIKey is OMTZPYLPOIPAFK-QPJJXVBHSA-O. The full InChI is InChI=1S/C20H23N3O3/c24-20-9-8-19(23(25)26)15-18(20)16-22-13-11-21(12-14-22)10-4-7-17-5-2-1-3-6-17/h1-9,15,24H,10-14,16H2/p+1/b7-4+.
What are the key properties of 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate?
4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate has a molecular weight of 354.43 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate is sourced from PubChem (CID 7444276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).