1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium

C36H71N2+ — CID 67918241

IUPAC1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium
SMILESCCCCCCCCCC(CCCCCC)N1C=C[N+](C(CCCCCC)CCCCCCCCC)=CC1
InChIInChI=1S/C36H71N2/c1-5-9-13-17-19-21-25-29-35(27-23-15-11-7-3)37-31-33-38(34-32-37)36(28-24-16-12-8-4)30-26-22-20-18-14-10-6-2/h31-33,35-36H,5-30,34H2,1-4H3/q+1
InChIKeyYYTDWUSLRRLWLZ-UHFFFAOYSA-N
MW531.98 g/mol
LogP11.82
Rot. Bonds28

About 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium

1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium (PubChem CID 67918241) has the molecular formula C36H71N2+ and a molecular weight of 531.98 g/mol. Its IUPAC name is 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium.

Molecular Properties

Compound Name1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium
PubChem CID67918241
Molecular FormulaC36H71N2+
Molecular Weight531.98 g/mol
Exact Mass531.56
IUPAC Name1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium
SMILESCCCCCCCCCC(CCCCCC)N1C=C[N+](C(CCCCCC)CCCCCCCCC)=CC1
InChIInChI=1S/C36H71N2/c1-5-9-13-17-19-21-25-29-35(27-23-15-11-7-3)37-31-33-38(34-32-37)36(28-24-16-12-8-4)30-26-22-20-18-14-10-6-2/h31-33,35-36H,5-30,34H2,1-4H3/q+1
InChIKeyYYTDWUSLRRLWLZ-UHFFFAOYSA-N
XLogP11.82
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium?
The IUPAC name of 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium (CID 67918241) is 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium.
What is the SMILES notation for 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium?
The canonical SMILES for 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium is CCCCCCCCCC(CCCCCC)N1C=C[N+](C(CCCCCC)CCCCCCCCC)=CC1.
What is the InChIKey of 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium?
The InChIKey is YYTDWUSLRRLWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N2/c1-5-9-13-17-19-21-25-29-35(27-23-15-11-7-3)37-31-33-38(34-32-37)36(28-24-16-12-8-4)30-26-22-20-18-14-10-6-2/h31-33,35-36H,5-30,34H2,1-4H3/q+1.
What are the key properties of 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium?
1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium has a molecular weight of 531.98 g/mol, XLogP of 11.82, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(hexadecan-7-yl)-2H-pyrazin-4-ium is sourced from PubChem (CID 67918241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).