1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium

C12H19BrN2+2 — CID 7170016

IUPAC1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium
SMILESBrc1ccc(C[NH+]2CCC[NH2+]CC2)cc1
InChIInChI=1S/C12H17BrN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2/p+2
InChIKeyPUTBARDRYLXING-UHFFFAOYSA-P
MW271.20 g/mol
LogP-0.20
Rot. Bonds2

About 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium

1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium (PubChem CID 7170016) has the molecular formula C12H19BrN2+2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium
PubChem CID7170016
Molecular FormulaC12H19BrN2+2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC Name1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium
SMILESBrc1ccc(C[NH+]2CCC[NH2+]CC2)cc1
InChIInChI=1S/C12H17BrN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2/p+2
InChIKeyPUTBARDRYLXING-UHFFFAOYSA-P
XLogP-0.20
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-benzyl-1,4-diazepane-1,4-diium
CID 6930998
1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 6981564
1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 4741914
1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
CID 7478090
1-(2-phenylethyl)-1,4-diazepane-1,4-diium
CID 7009132
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,4-diium
CID 7129028
1-[2-(4-bromophenyl)ethyl]piperidin-1-ium
CID 86308017
1-[(4-bromophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988450
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-bromophenyl)methyl]piperazine-1,4-diium
CID 2251504
1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
CID 7439362

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium (CID 7170016) is 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium is Brc1ccc(C[NH+]2CCC[NH2+]CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium?
The InChIKey is PUTBARDRYLXING-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H17BrN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2/p+2.
What are the key properties of 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium?
1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium has a molecular weight of 271.20 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,4-diazepane-1,4-diium is sourced from PubChem (CID 7170016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).