1,1,4-triethylpiperazin-1-ium bromide

C10H23BrN2 — CID 139730580

IUPAC1,1,4-triethylpiperazin-1-ium bromide
SMILESCCN1CC[N+](CC)(CC)CC1.[Br-]
InChIInChI=1S/C10H23N2.BrH/c1-4-11-7-9-12(5-2,6-3)10-8-11;/h4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyDDGHGINBBUHYBD-UHFFFAOYSA-M
MW251.21 g/mol
LogP-1.82
Rot. Bonds3

About 1,1,4-triethylpiperazin-1-ium bromide

1,1,4-triethylpiperazin-1-ium bromide (PubChem CID 139730580) has the molecular formula C10H23BrN2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 1,1,4-triethylpiperazin-1-ium bromide.

Molecular Properties

Compound Name1,1,4-triethylpiperazin-1-ium bromide
PubChem CID139730580
Molecular FormulaC10H23BrN2
Molecular Weight251.21 g/mol
Exact Mass250.10
IUPAC Name1,1,4-triethylpiperazin-1-ium bromide
SMILESCCN1CC[N+](CC)(CC)CC1.[Br-]
InChIInChI=1S/C10H23N2.BrH/c1-4-11-7-9-12(5-2,6-3)10-8-11;/h4-10H2,1-3H3;1H/q+1;/p-1
InChIKeyDDGHGINBBUHYBD-UHFFFAOYSA-M
XLogP-1.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-1.82
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 1,1,4-triethylpiperazin-1-ium bromide?
The IUPAC name of 1,1,4-triethylpiperazin-1-ium bromide (CID 139730580) is 1,1,4-triethylpiperazin-1-ium bromide.
What is the SMILES notation for 1,1,4-triethylpiperazin-1-ium bromide?
The canonical SMILES for 1,1,4-triethylpiperazin-1-ium bromide is CCN1CC[N+](CC)(CC)CC1.[Br-].
What is the InChIKey of 1,1,4-triethylpiperazin-1-ium bromide?
The InChIKey is DDGHGINBBUHYBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23N2.BrH/c1-4-11-7-9-12(5-2,6-3)10-8-11;/h4-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1,4-triethylpiperazin-1-ium bromide?
1,1,4-triethylpiperazin-1-ium bromide has a molecular weight of 251.21 g/mol, XLogP of -1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-triethylpiperazin-1-ium bromide is sourced from PubChem (CID 139730580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).