1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium

C22H24N2+2 — CID 3588266

IUPAC1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium
SMILESC(#Cc1ccccc1)C[NH+]1CC[NH+](CC#Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2/c1-3-9-21(10-4-1)13-7-15-23-17-19-24(20-18-23)16-8-14-22-11-5-2-6-12-22/h1-6,9-12H,15-20H2/p+2
InChIKeyXMXLQHNQDBRYPX-UHFFFAOYSA-P
MW316.45 g/mol
LogP-0.13
Rot. Bonds2

About 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium

1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium (PubChem CID 3588266) has the molecular formula C22H24N2+2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium
PubChem CID3588266
Molecular FormulaC22H24N2+2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC Name1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium
SMILESC(#Cc1ccccc1)C[NH+]1CC[NH+](CC#Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2/c1-3-9-21(10-4-1)13-7-15-23-17-19-24(20-18-23)16-8-14-22-11-5-2-6-12-22/h1-6,9-12H,15-20H2/p+2
InChIKeyXMXLQHNQDBRYPX-UHFFFAOYSA-P
XLogP-0.13
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 1384823
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CID 6950624
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059
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CID 11077113
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CID 150731469
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CID 12861410

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium?
The IUPAC name of 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium (CID 3588266) is 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium.
What is the SMILES notation for 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium?
The canonical SMILES for 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium is C(#Cc1ccccc1)C[NH+]1CC[NH+](CC#Cc2ccccc2)CC1.
What is the InChIKey of 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium?
The InChIKey is XMXLQHNQDBRYPX-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H22N2/c1-3-9-21(10-4-1)13-7-15-23-17-19-24(20-18-23)16-8-14-22-11-5-2-6-12-22/h1-6,9-12H,15-20H2/p+2.
What are the key properties of 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium?
1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium has a molecular weight of 316.45 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-phenylprop-2-ynyl)piperazine-1,4-diium is sourced from PubChem (CID 3588266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).