1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole

C18H16Br4N4 — CID 52935608

IUPAC1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole
SMILESBrc1c(Br)c(Br)c2c(nc(N3CCNCC3)n2Cc2ccccc2)c1Br
InChIInChI=1S/C18H16Br4N4/c19-12-13(20)15(22)17-16(14(12)21)24-18(25-8-6-23-7-9-25)26(17)10-11-4-2-1-3-5-11/h1-5,23H,6-10H2
InChIKeyRJPCMGQQJFFYQO-UHFFFAOYSA-N
MW607.97 g/mol
LogP5.54
Rot. Bonds3

About 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole

1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole (PubChem CID 52935608) has the molecular formula C18H16Br4N4 and a molecular weight of 607.97 g/mol. Its IUPAC name is 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole
PubChem CID52935608
Molecular FormulaC18H16Br4N4
Molecular Weight607.97 g/mol
Exact Mass603.81
IUPAC Name1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole
SMILESBrc1c(Br)c(Br)c2c(nc(N3CCNCC3)n2Cc2ccccc2)c1Br
InChIInChI=1S/C18H16Br4N4/c19-12-13(20)15(22)17-16(14(12)21)24-18(25-8-6-23-7-9-25)26(17)10-11-4-2-1-3-5-11/h1-5,23H,6-10H2
InChIKeyRJPCMGQQJFFYQO-UHFFFAOYSA-N
XLogP5.54
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.97
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole (CID 52935608) is 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole is Brc1c(Br)c(Br)c2c(nc(N3CCNCC3)n2Cc2ccccc2)c1Br.
What is the InChIKey of 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole?
The InChIKey is RJPCMGQQJFFYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br4N4/c19-12-13(20)15(22)17-16(14(12)21)24-18(25-8-6-23-7-9-25)26(17)10-11-4-2-1-3-5-11/h1-5,23H,6-10H2.
What are the key properties of 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole?
1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole has a molecular weight of 607.97 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 52935608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).