1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate

C33H32N4O7 — CID 139083427

IUPAC1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate
SMILESC(=C/c1ccccc1)\C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C26H28N2.C7H4N2O7/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-17,26H,18-22H2;1-2,10H,(H,11,12)/b13-10+;
InChIKeyWFIYXVGIDVDONE-RSGUCCNWSA-N
MW596.64 g/mol
LogP3.96
Rot. Bonds9

About 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate

1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate (PubChem CID 139083427) has the molecular formula C33H32N4O7 and a molecular weight of 596.64 g/mol. Its IUPAC name is 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate.

Molecular Properties

Compound Name1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate
PubChem CID139083427
Molecular FormulaC33H32N4O7
Molecular Weight596.64 g/mol
Exact Mass596.23
IUPAC Name1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate
SMILESC(=C/c1ccccc1)\C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C26H28N2.C7H4N2O7/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-17,26H,18-22H2;1-2,10H,(H,11,12)/b13-10+;
InChIKeyWFIYXVGIDVDONE-RSGUCCNWSA-N
XLogP3.96
TPSA154.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 8744944
4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate
CID 7444276
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 7377573
1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone
CID 4845487
(2R)-N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8018779
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium
CID 139198723
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium
CID 129318758
(Z)-N-(4-benzhydrylpiperazin-1-yl)-1-(3-nitrophenyl)methanimine
CID 5342991
(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621692

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate?
The IUPAC name of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate (CID 139083427) is 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate.
What is the SMILES notation for 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate?
The canonical SMILES for 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate is C(=C/c1ccccc1)\C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate?
The InChIKey is WFIYXVGIDVDONE-RSGUCCNWSA-N. The full InChI is InChI=1S/C26H28N2.C7H4N2O7/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-17,26H,18-22H2;1-2,10H,(H,11,12)/b13-10+;.
What are the key properties of 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate?
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate has a molecular weight of 596.64 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;2-carboxy-4,6-dinitrophenolate is sourced from PubChem (CID 139083427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).