ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine

C56H96N20+4 — CID 158871800

IUPACethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc/c1=N/c1ccnc[n+]1C.Cn1cccnc1=Nc1ncnc[n+]1C.Cn1ccncc1=Nc1nccc[n+]1C.Cn1cnccc1=Nc1nccc[n+]1C
InChIInChI=1S/C11H13N4.2C10H12N5.C9H11N6.8C2H6/c1-14-8-4-3-5-10(14)13-11-6-7-12-9-15(11)2;1-14-7-3-5-12-10(14)13-9-4-6-11-8-15(9)2;1-14-7-5-11-8-9(14)13-10-12-4-3-6-15(10)2;1-14-5-3-4-11-8(14)13-9-12-6-10-7-15(9)2;8*1-2/h3-9H,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;8*1-2H3/q4*+1;;;;;;;;
InChIKeyCBODVLIWMGYENO-UHFFFAOYSA-N
MW1049.52 g/mol
LogP7.70
Rot. Bonds4

About ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine

ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine (PubChem CID 158871800) has the molecular formula C56H96N20+4 and a molecular weight of 1049.52 g/mol. Its IUPAC name is ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine.

Molecular Properties

Compound Nameethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine
PubChem CID158871800
Molecular FormulaC56H96N20+4
Molecular Weight1049.52 g/mol
Exact Mass1048.81
IUPAC Nameethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc/c1=N/c1ccnc[n+]1C.Cn1cccnc1=Nc1ncnc[n+]1C.Cn1ccncc1=Nc1nccc[n+]1C.Cn1cnccc1=Nc1nccc[n+]1C
InChIInChI=1S/C11H13N4.2C10H12N5.C9H11N6.8C2H6/c1-14-8-4-3-5-10(14)13-11-6-7-12-9-15(11)2;1-14-7-3-5-12-10(14)13-9-4-6-11-8-15(9)2;1-14-7-5-11-8-9(14)13-10-12-4-3-6-15(10)2;1-14-5-3-4-11-8(14)13-9-12-6-10-7-15(9)2;8*1-2/h3-9H,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;8*1-2H3/q4*+1;;;;;;;;
InChIKeyCBODVLIWMGYENO-UHFFFAOYSA-N
XLogP7.70
TPSA187.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.52
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine?
The IUPAC name of ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine (CID 158871800) is ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine.
What is the SMILES notation for ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine?
The canonical SMILES for ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine is CC.CC.CC.CC.CC.CC.CC.CC.Cn1cccc/c1=N/c1ccnc[n+]1C.Cn1cccnc1=Nc1ncnc[n+]1C.Cn1ccncc1=Nc1nccc[n+]1C.Cn1cnccc1=Nc1nccc[n+]1C.
What is the InChIKey of ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine?
The InChIKey is CBODVLIWMGYENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N4.2C10H12N5.C9H11N6.8C2H6/c1-14-8-4-3-5-10(14)13-11-6-7-12-9-15(11)2;1-14-7-3-5-12-10(14)13-9-4-6-11-8-15(9)2;1-14-7-5-11-8-9(14)13-10-12-4-3-6-15(10)2;1-14-5-3-4-11-8(14)13-9-12-6-10-7-15(9)2;8*1-2/h3-9H,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;8*1-2H3/q4*+1;;;;;;;;.
What are the key properties of ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine?
ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine has a molecular weight of 1049.52 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrazin-2-imine;1-methyl-N-(3-methylpyrimidin-3-ium-4-yl)pyridin-2-imine;3-methyl-N-(1-methylpyrimidin-1-ium-2-yl)pyrimidin-4-imine;1-methyl-N-(1-methyl-1,3,5-triazin-1-ium-2-yl)pyrimidin-2-imine is sourced from PubChem (CID 158871800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).