4-benzyl-1,1-diethylpiperazin-1-ium bromide

C15H25BrN2 — CID 139730663

IUPAC4-benzyl-1,1-diethylpiperazin-1-ium bromide
SMILESCC[N+]1(CC)CCN(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C15H25N2.BrH/c1-3-17(4-2)12-10-16(11-13-17)14-15-8-6-5-7-9-15;/h5-9H,3-4,10-14H2,1-2H3;1H/q+1;/p-1
InChIKeyMZQLQRKDVYUIQI-UHFFFAOYSA-M
MW313.28 g/mol
LogP-0.64
Rot. Bonds4

About 4-benzyl-1,1-diethylpiperazin-1-ium bromide

4-benzyl-1,1-diethylpiperazin-1-ium bromide (PubChem CID 139730663) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 4-benzyl-1,1-diethylpiperazin-1-ium bromide.

Molecular Properties

Compound Name4-benzyl-1,1-diethylpiperazin-1-ium bromide
PubChem CID139730663
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name4-benzyl-1,1-diethylpiperazin-1-ium bromide
SMILESCC[N+]1(CC)CCN(Cc2ccccc2)CC1.[Br-]
InChIInChI=1S/C15H25N2.BrH/c1-3-17(4-2)12-10-16(11-13-17)14-15-8-6-5-7-9-15;/h5-9H,3-4,10-14H2,1-2H3;1H/q+1;/p-1
InChIKeyMZQLQRKDVYUIQI-UHFFFAOYSA-M
XLogP-0.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 5-0.64
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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Related Compounds

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzylpyrrolidine;propane
CID 143692089
4-benzyl-1-ethylpiperazin-1-ium-1-carboxamide
CID 70513756
1-benzylazepane
CID 10954328
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1-benzyl-1-ethylaziridin-1-ium
CID 23618154
1-benzyl-4-sulfanylpiperazine;ethane
CID 171536201
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
4-benzyl-N-ethylpiperazin-1-amine
CID 67164318
1-benzyl-4-butylpiperazine;ethane
CID 90954358
1-benzylpiperidin-4-one;butane
CID 70571840
1-benzyl-4-tert-butylpiperazine
CID 3591937

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,1-diethylpiperazin-1-ium bromide?
The IUPAC name of 4-benzyl-1,1-diethylpiperazin-1-ium bromide (CID 139730663) is 4-benzyl-1,1-diethylpiperazin-1-ium bromide.
What is the SMILES notation for 4-benzyl-1,1-diethylpiperazin-1-ium bromide?
The canonical SMILES for 4-benzyl-1,1-diethylpiperazin-1-ium bromide is CC[N+]1(CC)CCN(Cc2ccccc2)CC1.[Br-].
What is the InChIKey of 4-benzyl-1,1-diethylpiperazin-1-ium bromide?
The InChIKey is MZQLQRKDVYUIQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H25N2.BrH/c1-3-17(4-2)12-10-16(11-13-17)14-15-8-6-5-7-9-15;/h5-9H,3-4,10-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-benzyl-1,1-diethylpiperazin-1-ium bromide?
4-benzyl-1,1-diethylpiperazin-1-ium bromide has a molecular weight of 313.28 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,1-diethylpiperazin-1-ium bromide is sourced from PubChem (CID 139730663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).