2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium

C12H18Cl2N2O — CID 71698197

IUPAC2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium
SMILESCC[C@H](C)c1nc(Cl)c([C@@H](C)CC)[n+]([O-])c1Cl
InChIInChI=1S/C12H18Cl2N2O/c1-5-7(3)9-12(14)16(17)10(8(4)6-2)11(13)15-9/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyVEKRJOLVBNUKRU-YUMQZZPRSA-N
MW277.19 g/mol
LogP4.05
Rot. Bonds4

About 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium

2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium (PubChem CID 71698197) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium
PubChem CID71698197
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium
SMILESCC[C@H](C)c1nc(Cl)c([C@@H](C)CC)[n+]([O-])c1Cl
InChIInChI=1S/C12H18Cl2N2O/c1-5-7(3)9-12(14)16(17)10(8(4)6-2)11(13)15-9/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyVEKRJOLVBNUKRU-YUMQZZPRSA-N
XLogP4.05
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium?
The IUPAC name of 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium (CID 71698197) is 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium.
What is the SMILES notation for 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium?
The canonical SMILES for 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium is CC[C@H](C)c1nc(Cl)c([C@@H](C)CC)[n+]([O-])c1Cl.
What is the InChIKey of 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium?
The InChIKey is VEKRJOLVBNUKRU-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H18Cl2N2O/c1-5-7(3)9-12(14)16(17)10(8(4)6-2)11(13)15-9/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium?
2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium has a molecular weight of 277.19 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(2S)-butan-2-yl]-3,6-dichloro-1-oxidopyrazin-1-ium is sourced from PubChem (CID 71698197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).