5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine

C21H31Br2N3 — CID 100969496

IUPAC5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine
SMILESCCCCCCCc1nc2c(Br)cnc(Br)c2nc1CCCCCCC
InChIInChI=1S/C21H31Br2N3/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)26-20-19(25-17)16(22)15-24-21(20)23/h15H,3-14H2,1-2H3
InChIKeyHZFFBGUUCWEHOD-UHFFFAOYSA-N
MW485.31 g/mol
LogP7.58
Rot. Bonds12

About 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine

5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine (PubChem CID 100969496) has the molecular formula C21H31Br2N3 and a molecular weight of 485.31 g/mol. Its IUPAC name is 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine
PubChem CID100969496
Molecular FormulaC21H31Br2N3
Molecular Weight485.31 g/mol
Exact Mass483.09
IUPAC Name5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine
SMILESCCCCCCCc1nc2c(Br)cnc(Br)c2nc1CCCCCCC
InChIInChI=1S/C21H31Br2N3/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)26-20-19(25-17)16(22)15-24-21(20)23/h15H,3-14H2,1-2H3
InChIKeyHZFFBGUUCWEHOD-UHFFFAOYSA-N
XLogP7.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.31
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine?
The IUPAC name of 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine (CID 100969496) is 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine.
What is the SMILES notation for 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine?
The canonical SMILES for 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine is CCCCCCCc1nc2c(Br)cnc(Br)c2nc1CCCCCCC.
What is the InChIKey of 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine?
The InChIKey is HZFFBGUUCWEHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Br2N3/c1-3-5-7-9-11-13-17-18(14-12-10-8-6-4-2)26-20-19(25-17)16(22)15-24-21(20)23/h15H,3-14H2,1-2H3.
What are the key properties of 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine?
5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine has a molecular weight of 485.31 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dibromo-2,3-diheptylpyrido[3,4-b]pyrazine is sourced from PubChem (CID 100969496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).