2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride

C20H25Cl2N3 — CID 44655155

IUPAC2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride
SMILESN#CC(CC[NH+]1CC[NH2+]CC1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C20H23N3.2ClH/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-14-23-15-12-22-13-16-23;;/h1-10,22H,11-16H2;2*1H
InChIKeyAFCDFHZHZKYJSY-UHFFFAOYSA-N
MW378.35 g/mol
LogP-5.64
Rot. Bonds5

About 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride

2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride (PubChem CID 44655155) has the molecular formula C20H25Cl2N3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride.

Molecular Properties

Compound Name2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride
PubChem CID44655155
Molecular FormulaC20H25Cl2N3
Molecular Weight378.35 g/mol
Exact Mass377.14
IUPAC Name2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride
SMILESN#CC(CC[NH+]1CC[NH2+]CC1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C20H23N3.2ClH/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-14-23-15-12-22-13-16-23;;/h1-10,22H,11-16H2;2*1H
InChIKeyAFCDFHZHZKYJSY-UHFFFAOYSA-N
XLogP-5.64
TPSA44.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 5-5.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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2,2-diphenyloctadecanenitrile
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CID 2194699
(4-cyano-4,4-diphenylbutyl)-trimethylazanium
CID 134117596
2,2-diphenylpent-4-enenitrile
CID 10681154
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-diphenylbutanenitrile
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2,2-diphenyl-4-[(2R)-piperidin-2-yl]butanenitrile
CID 97356110
3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11582653
4-(2-ethylimidazol-1-yl)-2,2-diphenylbutanenitrile
CID 100942188
2,2-diphenyl-4-(1,2,2,4-tetramethylpyrrolidin-1-ium-1-yl)butanenitrile bromide
CID 3031587
1-benzyl-1,4-diazepane-1,4-diium
CID 6930998
2,2,5-triphenylpent-4-ynenitrile
CID 10402967

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride?
The IUPAC name of 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride (CID 44655155) is 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride.
What is the SMILES notation for 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride?
The canonical SMILES for 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride is N#CC(CC[NH+]1CC[NH2+]CC1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride?
The InChIKey is AFCDFHZHZKYJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3.2ClH/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-14-23-15-12-22-13-16-23;;/h1-10,22H,11-16H2;2*1H.
What are the key properties of 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride?
2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride has a molecular weight of 378.35 g/mol, XLogP of -5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-4-piperazine-1,4-diium-1-ylbutanenitrile dichloride is sourced from PubChem (CID 44655155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).