3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one

C18H34Br2N4O2+2 — CID 24842411

IUPAC3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one
SMILESC[N+]1(CC[N+]2(C)CCN(C(=O)CCBr)CC2)CCN(C(=O)CCBr)CC1
InChIInChI=1S/C18H34Br2N4O2/c1-23(11-7-21(8-12-23)17(25)3-5-19)15-16-24(2)13-9-22(10-14-24)18(26)4-6-20/h3-16H2,1-2H3/q+2
InChIKeyQAVURWVRGHIJGW-UHFFFAOYSA-N
MW498.30 g/mol
LogP1.13
Rot. Bonds7

About 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one

3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one (PubChem CID 24842411) has the molecular formula C18H34Br2N4O2+2 and a molecular weight of 498.30 g/mol. Its IUPAC name is 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one
PubChem CID24842411
Molecular FormulaC18H34Br2N4O2+2
Molecular Weight498.30 g/mol
Exact Mass496.10
IUPAC Name3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one
SMILESC[N+]1(CC[N+]2(C)CCN(C(=O)CCBr)CC2)CCN(C(=O)CCBr)CC1
InChIInChI=1S/C18H34Br2N4O2/c1-23(11-7-21(8-12-23)17(25)3-5-19)15-16-24(2)13-9-22(10-14-24)18(26)4-6-20/h3-16H2,1-2H3/q+2
InChIKeyQAVURWVRGHIJGW-UHFFFAOYSA-N
XLogP1.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane
CID 143056300
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
CID 24945734
1-(4-methyl-4-pent-4-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24945818
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)
CID 174513696
3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one
CID 130698703
1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
CID 24945823
1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide
CID 21465026
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethanone
CID 20802826
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
4-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)butanamide
CID 18793251
3-(1-methyl-4-prop-2-enoylpiperazin-1-ium-1-yl)propanamide chloride
CID 18793287
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one (CID 24842411) is 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one is C[N+]1(CC[N+]2(C)CCN(C(=O)CCBr)CC2)CCN(C(=O)CCBr)CC1.
What is the InChIKey of 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one?
The InChIKey is QAVURWVRGHIJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34Br2N4O2/c1-23(11-7-21(8-12-23)17(25)3-5-19)15-16-24(2)13-9-22(10-14-24)18(26)4-6-20/h3-16H2,1-2H3/q+2.
What are the key properties of 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one?
3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one has a molecular weight of 498.30 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 24842411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).