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

C10H22BrN2+ — CID 20689005

IUPAC1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium
SMILESCC(Br)CC[N+]1(C)CCN(C)CC1
InChIInChI=1S/C10H22BrN2/c1-10(11)4-7-13(3)8-5-12(2)6-9-13/h10H,4-9H2,1-3H3/q+1
InChIKeySPPJYBQSLUTAQW-UHFFFAOYSA-N
MW250.20 g/mol
LogP1.55
Rot. Bonds3

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

1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium (PubChem CID 20689005) has the molecular formula C10H22BrN2+ and a molecular weight of 250.20 g/mol. Its IUPAC name is 1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium
PubChem CID20689005
Molecular FormulaC10H22BrN2+
Molecular Weight250.20 g/mol
Exact Mass249.10
IUPAC Name1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium
SMILESCC(Br)CC[N+]1(C)CCN(C)CC1
InChIInChI=1S/C10H22BrN2/c1-10(11)4-7-13(3)8-5-12(2)6-9-13/h10H,4-9H2,1-3H3/q+1
InChIKeySPPJYBQSLUTAQW-UHFFFAOYSA-N
XLogP1.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 21340554
1-(1-Bromopropyl)-4-methylpiperazine;dihydrobromide
CID 21397133
1-(1-Bromopropyl)-4-methylpiperazine
CID 21397134
1-(2-Bromoethyl)-1,4-dimethylpiperazin-1-ium
CID 21465027
4-(2-Bromoethyl)-1,1-dimethylpiperazin-1-ium
CID 21465034
1,4-Bis(3-bromopropyl)piperazine
CID 21758241

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium?
The IUPAC name of 1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium (CID 20689005) is 1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium.
What is the SMILES notation for 1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium?
The canonical SMILES for 1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium is CC(Br)CC[N+]1(C)CCN(C)CC1.
What is the InChIKey of 1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium?
The InChIKey is SPPJYBQSLUTAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrN2/c1-10(11)4-7-13(3)8-5-12(2)6-9-13/h10H,4-9H2,1-3H3/q+1.
What are the key properties of 1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium?
1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium has a molecular weight of 250.20 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutyl)-1,4-dimethylpiperazin-1-ium is sourced from PubChem (CID 20689005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).