[4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride

C31H40ClN2O4P — CID 11801192

IUPAC[4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride
SMILESCC(C)(C)OP(=O)(O)OC[N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C31H39N2O4P.ClH/c1-31(2,3)37-38(34,35)36-26-33(23-13-16-27-14-7-4-8-15-27)24-21-32(22-25-33)30(28-17-9-5-10-18-28)29-19-11-6-12-20-29;/h4-20,30H,21-26H2,1-3H3;1H/b16-13+;
InChIKeyFEEZBCUHXDOPLI-ZUQRMPMESA-N
MW571.10 g/mol
LogP3.52
Rot. Bonds10

About [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride

[4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride (PubChem CID 11801192) has the molecular formula C31H40ClN2O4P and a molecular weight of 571.10 g/mol. Its IUPAC name is [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride.

Molecular Properties

Compound Name[4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride
PubChem CID11801192
Molecular FormulaC31H40ClN2O4P
Molecular Weight571.10 g/mol
Exact Mass570.24
IUPAC Name[4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride
SMILESCC(C)(C)OP(=O)(O)OC[N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C31H39N2O4P.ClH/c1-31(2,3)37-38(34,35)36-26-33(23-13-16-27-14-7-4-8-15-27)24-21-32(22-25-33)30(28-17-9-5-10-18-28)29-19-11-6-12-20-29;/h4-20,30H,21-26H2,1-3H3;1H/b16-13+;
InChIKeyFEEZBCUHXDOPLI-ZUQRMPMESA-N
XLogP3.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-benzhydryl-1-oxido-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium
CID 129318758
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1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
benzyl tert-butyl hydrogen phosphate
CID 140989025
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CID 23935322
1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 91200243
3-[(1-tert-butyltetrazol-5-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol
CID 154929883
2-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 91149853
4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030230
1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381
1,1-diethyl-4-[(3-methylphenyl)-phenylmethyl]piperazin-1-ium iodide
CID 3030334

Frequently Asked Questions

What is the IUPAC name of [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride?
The IUPAC name of [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride (CID 11801192) is [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride.
What is the SMILES notation for [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride?
The canonical SMILES for [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride is CC(C)(C)OP(=O)(O)OC[N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1.[Cl-].
What is the InChIKey of [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride?
The InChIKey is FEEZBCUHXDOPLI-ZUQRMPMESA-N. The full InChI is InChI=1S/C31H39N2O4P.ClH/c1-31(2,3)37-38(34,35)36-26-33(23-13-16-27-14-7-4-8-15-27)24-21-32(22-25-33)30(28-17-9-5-10-18-28)29-19-11-6-12-20-29;/h4-20,30H,21-26H2,1-3H3;1H/b16-13+;.
What are the key properties of [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride?
[4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride has a molecular weight of 571.10 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzhydryl-1-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl tert-butyl hydrogen phosphate chloride is sourced from PubChem (CID 11801192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).