1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium

C9H18Br2N+ — CID 7040370

IUPAC1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium
SMILESC[N+]1(C[C@@H](Br)CBr)CCCCC1
InChIInChI=1S/C9H18Br2N/c1-12(8-9(11)7-10)5-3-2-4-6-12/h9H,2-8H2,1H3/q+1/t9-/m0/s1
InChIKeyHCDJDCWUMAQHOE-VIFPVBQESA-N
MW300.06 g/mol
LogP2.78
Rot. Bonds3

About 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium

1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium (PubChem CID 7040370) has the molecular formula C9H18Br2N+ and a molecular weight of 300.06 g/mol. Its IUPAC name is 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium
PubChem CID7040370
Molecular FormulaC9H18Br2N+
Molecular Weight300.06 g/mol
Exact Mass297.98
IUPAC Name1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium
SMILESC[N+]1(C[C@@H](Br)CBr)CCCCC1
InChIInChI=1S/C9H18Br2N/c1-12(8-9(11)7-10)5-3-2-4-6-12/h9H,2-8H2,1H3/q+1/t9-/m0/s1
InChIKeyHCDJDCWUMAQHOE-VIFPVBQESA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.06
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(bromomethyl)-1-methylpyrrolidin-1-ium
CID 86725150
1-(bromomethyl)-1-methylpyrrolidin-1-ium bromide
CID 86725149
1-ethyl-1-methylazepan-1-ium iodide
CID 134896508
1-(1-methylpiperidin-1-ium-1-yl)propan-2-yl dipropan-2-yl phosphate iodide
CID 3056453
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
6-(1-methylpyrrolidin-1-ium-1-yl)hexane-1,2,3,4,5-pentol
CID 70920657
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate
CID 162509346
1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
CID 54262537
1-ethyl-1-methylpyrrolidin-1-ium;hydrofluoride
CID 130276515
1-ethyl-1-methylpyrrolidin-1-ium fluoride
CID 67241835
2-(1-methylpiperidin-1-ium-1-yl)ethanethiol iodide
CID 2829655

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium?
The IUPAC name of 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium (CID 7040370) is 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium?
The canonical SMILES for 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium is C[N+]1(C[C@@H](Br)CBr)CCCCC1.
What is the InChIKey of 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium?
The InChIKey is HCDJDCWUMAQHOE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18Br2N/c1-12(8-9(11)7-10)5-3-2-4-6-12/h9H,2-8H2,1H3/q+1/t9-/m0/s1.
What are the key properties of 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium?
1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium has a molecular weight of 300.06 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,3-dibromopropyl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 7040370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).