1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide

C8H19BrN2O — CID 154724066

IUPAC1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide
SMILESCC(O)[N+]1(C)CCN(C)CC1.[Br-]
InChIInChI=1S/C8H19N2O.BrH/c1-8(11)10(3)6-4-9(2)5-7-10;/h8,11H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeySNOGBOBFVMBKHA-UHFFFAOYSA-M
MW239.16 g/mol
LogP-3.28
Rot. Bonds1

About 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide

1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide (PubChem CID 154724066) has the molecular formula C8H19BrN2O and a molecular weight of 239.16 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide
PubChem CID154724066
Molecular FormulaC8H19BrN2O
Molecular Weight239.16 g/mol
Exact Mass238.07
IUPAC Name1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide
SMILESCC(O)[N+]1(C)CCN(C)CC1.[Br-]
InChIInChI=1S/C8H19N2O.BrH/c1-8(11)10(3)6-4-9(2)5-7-10;/h8,11H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeySNOGBOBFVMBKHA-UHFFFAOYSA-M
XLogP-3.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 5-3.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Piperazinediethanol
CID 67151
1-(2-Hydroxyethyl)-4-methylpiperazine
CID 231184
3-(4-Methyl-1-piperazine)propan-1-ol
CID 79208
2-(4-Ethylpiperazin-1-yl)ethan-1-ol
CID 18985154
2-(4-Propylpiperazin-1-yl)ethanol
CID 21462312
1-[4-(1-Hydroxyethyl)piperazin-1-yl]ethanol
CID 429219
2-[4-(1-Fluoroethyl)piperazin-1-yl]ethanol
CID 69131590
Ethane;1-(4-ethylpiperazin-1-yl)-2,2,2-trifluoroethanol
CID 145338873
1-[4-(2-Fluoroethyl)piperazin-1-yl]ethanol
CID 174487098
2-(4-Ethyl-4-fluoropiperazin-4-ium-1-yl)ethanol
CID 163682328
2-[4-(2-Hydroxyethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethanol chloride
CID 54600859
1-Piperazineethanol,4-[2-[bis(2-hydroxyethyl)amino]ethyl]-
CID 236446

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide?
The IUPAC name of 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide (CID 154724066) is 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide?
The canonical SMILES for 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide is CC(O)[N+]1(C)CCN(C)CC1.[Br-].
What is the InChIKey of 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide?
The InChIKey is SNOGBOBFVMBKHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19N2O.BrH/c1-8(11)10(3)6-4-9(2)5-7-10;/h8,11H,4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide?
1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide has a molecular weight of 239.16 g/mol, XLogP of -3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanol bromide is sourced from PubChem (CID 154724066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).