4-azaniumylbutylazanium;bis(2-bromobenzoate)

C18H22Br2N2O4 — CID 139146269

IUPAC4-azaniumylbutylazanium;bis(2-bromobenzoate)
SMILESO=C([O-])c1ccccc1Br.O=C([O-])c1ccccc1Br.[NH3+]CCCC[NH3+]
InChIInChI=1S/2C7H5BrO2.C4H12N2/c2*8-6-4-2-1-3-5(6)7(9)10;5-3-1-2-4-6/h2*1-4H,(H,9,10);1-6H2
InChIKeyJYLBHUZMJXAGRL-UHFFFAOYSA-N
MW490.19 g/mol
LogP-0.12
Rot. Bonds5

About 4-azaniumylbutylazanium;bis(2-bromobenzoate)

4-azaniumylbutylazanium;bis(2-bromobenzoate) (PubChem CID 139146269) has the molecular formula C18H22Br2N2O4 and a molecular weight of 490.19 g/mol. Its IUPAC name is 4-azaniumylbutylazanium;bis(2-bromobenzoate).

Molecular Properties

Compound Name4-azaniumylbutylazanium;bis(2-bromobenzoate)
PubChem CID139146269
Molecular FormulaC18H22Br2N2O4
Molecular Weight490.19 g/mol
Exact Mass487.99
IUPAC Name4-azaniumylbutylazanium;bis(2-bromobenzoate)
SMILESO=C([O-])c1ccccc1Br.O=C([O-])c1ccccc1Br.[NH3+]CCCC[NH3+]
InChIInChI=1S/2C7H5BrO2.C4H12N2/c2*8-6-4-2-1-3-5(6)7(9)10;5-3-1-2-4-6/h2*1-4H,(H,9,10);1-6H2
InChIKeyJYLBHUZMJXAGRL-UHFFFAOYSA-N
XLogP-0.12
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenyl)-2-oxoacetate
CID 6999378
2-aminobenzoate;ethylazanium
CID 160595326
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
3-bromo-2-ethylbenzoate
CID 86307338
1-(2-bromophenyl)-2,2-dihydroxyethanone
CID 14046171
disodium;hydron;phthalate
CID 23089010
bis(lead(2+));phthalate;dihydroxide
CID 102446618

Frequently Asked Questions

What is the IUPAC name of 4-azaniumylbutylazanium;bis(2-bromobenzoate)?
The IUPAC name of 4-azaniumylbutylazanium;bis(2-bromobenzoate) (CID 139146269) is 4-azaniumylbutylazanium;bis(2-bromobenzoate).
What is the SMILES notation for 4-azaniumylbutylazanium;bis(2-bromobenzoate)?
The canonical SMILES for 4-azaniumylbutylazanium;bis(2-bromobenzoate) is O=C([O-])c1ccccc1Br.O=C([O-])c1ccccc1Br.[NH3+]CCCC[NH3+].
What is the InChIKey of 4-azaniumylbutylazanium;bis(2-bromobenzoate)?
The InChIKey is JYLBHUZMJXAGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5BrO2.C4H12N2/c2*8-6-4-2-1-3-5(6)7(9)10;5-3-1-2-4-6/h2*1-4H,(H,9,10);1-6H2.
What are the key properties of 4-azaniumylbutylazanium;bis(2-bromobenzoate)?
4-azaniumylbutylazanium;bis(2-bromobenzoate) has a molecular weight of 490.19 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumylbutylazanium;bis(2-bromobenzoate) is sourced from PubChem (CID 139146269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).