2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine

C16H26N8O4+2 — CID 59099851

IUPAC2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc([N+]2(C)CC[N+](C)(c3nc(OC)nc(OC)n3)CC2)n1
InChIInChI=1S/C16H26N8O4/c1-23(11-17-13(25-3)21-14(18-11)26-4)7-9-24(2,10-8-23)12-19-15(27-5)22-16(20-12)28-6/h7-10H2,1-6H3/q+2
InChIKeyZVZHVQDJMPITDI-UHFFFAOYSA-N
MW394.44 g/mol
LogP-0.32
Rot. Bonds6

About 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine

2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine (PubChem CID 59099851) has the molecular formula C16H26N8O4+2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine
PubChem CID59099851
Molecular FormulaC16H26N8O4+2
Molecular Weight394.44 g/mol
Exact Mass394.21
IUPAC Name2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc([N+]2(C)CC[N+](C)(c3nc(OC)nc(OC)n3)CC2)n1
InChIInChI=1S/C16H26N8O4/c1-23(11-17-13(25-3)21-14(18-11)26-4)7-9-24(2,10-8-23)12-19-15(27-5)22-16(20-12)28-6/h7-10H2,1-6H3/q+2
InChIKeyZVZHVQDJMPITDI-UHFFFAOYSA-N
XLogP-0.32
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine?
The IUPAC name of 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine (CID 59099851) is 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine.
What is the SMILES notation for 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine?
The canonical SMILES for 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine is COc1nc(OC)nc([N+]2(C)CC[N+](C)(c3nc(OC)nc(OC)n3)CC2)n1.
What is the InChIKey of 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine?
The InChIKey is ZVZHVQDJMPITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N8O4/c1-23(11-17-13(25-3)21-14(18-11)26-4)7-9-24(2,10-8-23)12-19-15(27-5)22-16(20-12)28-6/h7-10H2,1-6H3/q+2.
What are the key properties of 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine?
2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine has a molecular weight of 394.44 g/mol, XLogP of -0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-dimethylpiperazine-1,4-diium-1-yl]-4,6-dimethoxy-1,3,5-triazine is sourced from PubChem (CID 59099851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).