4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium

C35H37N2+ — CID 46784066

IUPAC4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium
SMILESC(=C/c1ccccc1)\C[N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H37N2/c1-5-15-31(16-6-1)19-13-27-37(28-14-20-32-17-7-2-8-18-32)29-25-36(26-30-37)35(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-24,35H,25-30H2/q+1/b19-13+,20-14+
InChIKeyQXZCSGDPXZSPCP-IWGRKNQJSA-N
MW485.70 g/mol
LogP7.34
Rot. Bonds9

About 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium

4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium (PubChem CID 46784066) has the molecular formula C35H37N2+ and a molecular weight of 485.70 g/mol. Its IUPAC name is 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium.

Molecular Properties

Compound Name4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium
PubChem CID46784066
Molecular FormulaC35H37N2+
Molecular Weight485.70 g/mol
Exact Mass485.30
IUPAC Name4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium
SMILESC(=C/c1ccccc1)\C[N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H37N2/c1-5-15-31(16-6-1)19-13-27-37(28-14-20-32-17-7-2-8-18-32)29-25-36(26-30-37)35(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-24,35H,25-30H2/q+1/b19-13+,20-14+
InChIKeyQXZCSGDPXZSPCP-IWGRKNQJSA-N
XLogP7.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium?
The IUPAC name of 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium (CID 46784066) is 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium.
What is the SMILES notation for 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium?
The canonical SMILES for 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium is C(=C/c1ccccc1)\C[N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium?
The InChIKey is QXZCSGDPXZSPCP-IWGRKNQJSA-N. The full InChI is InChI=1S/C35H37N2/c1-5-15-31(16-6-1)19-13-27-37(28-14-20-32-17-7-2-8-18-32)29-25-36(26-30-37)35(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-24,35H,25-30H2/q+1/b19-13+,20-14+.
What are the key properties of 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium?
4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium has a molecular weight of 485.70 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-1,1-bis[(E)-3-phenylprop-2-enyl]piperazin-1-ium is sourced from PubChem (CID 46784066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).