1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium

C10H21Br2N2+ — CID 57106327

IUPAC1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium
SMILESCC(Br)CC(Br)[N+]1(C)CCN(C)CC1
InChIInChI=1S/C10H21Br2N2/c1-9(11)8-10(12)14(3)6-4-13(2)5-7-14/h9-10H,4-8H2,1-3H3/q+1
InChIKeyUECPEZLCYSANTN-UHFFFAOYSA-N
MW329.10 g/mol
LogP2.27
Rot. Bonds3

About 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium

1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium (PubChem CID 57106327) has the molecular formula C10H21Br2N2+ and a molecular weight of 329.10 g/mol. Its IUPAC name is 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium
PubChem CID57106327
Molecular FormulaC10H21Br2N2+
Molecular Weight329.10 g/mol
Exact Mass327.01
IUPAC Name1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium
SMILESCC(Br)CC(Br)[N+]1(C)CCN(C)CC1
InChIInChI=1S/C10H21Br2N2/c1-9(11)8-10(12)14(3)6-4-13(2)5-7-14/h9-10H,4-8H2,1-3H3/q+1
InChIKeyUECPEZLCYSANTN-UHFFFAOYSA-N
XLogP2.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-Bromopropyl)-4-methylpiperazine hydrobromide
CID 5351831
1-(3-Bromopropyl)-4-methylpiperazine
CID 414088
1-(3-Bromopropyl)-4-methylpiperazine dihydrobromide
CID 21509540
1-(3-Bromopropyl)-4-(propan-2-yl)piperazine dihydrobromide
CID 75481743
1-(3-Bromopropyl)-4-propan-2-ylpiperazine
CID 61288567
1-(6-Bromohexyl)-4-methylpiperazine
CID 20062482
1-(3-Bromobutyl)-1,4-dimethylpiperazin-1-ium
CID 20689005
1-(1-Bromopropyl)-4-methylpiperazine;dihydrobromide
CID 21397133
1-(1-Bromopropyl)-4-methylpiperazine
CID 21397134
1,4-Bis(3-bromopropyl)piperazine
CID 21758241
1-(3-Bromopropyl)-4-ethylpiperazine
CID 61287316
1-(4-Bromobutyl)-4-ethylpiperazine
CID 61287528

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium?
The IUPAC name of 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium (CID 57106327) is 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium.
What is the SMILES notation for 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium?
The canonical SMILES for 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium is CC(Br)CC(Br)[N+]1(C)CCN(C)CC1.
What is the InChIKey of 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium?
The InChIKey is UECPEZLCYSANTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Br2N2/c1-9(11)8-10(12)14(3)6-4-13(2)5-7-14/h9-10H,4-8H2,1-3H3/q+1.
What are the key properties of 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium?
1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium has a molecular weight of 329.10 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dibromobutyl)-1,4-dimethylpiperazin-1-ium is sourced from PubChem (CID 57106327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).