2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane

C16H38N6+4 — CID 160613734

IUPAC2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane
SMILESC.CC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](CCN)c[nH]2)CC1
InChIInChI=1S/C15H33N6.CH4/c1-15(2)21(4)11-9-20(3,10-12-21)8-7-19-14-18(6-5-16)13-17-19;/h13-15H,5-12,16H2,1-4H3;1H4/q+3;/p+1
InChIKeySLNBPGXFTUMPFA-UHFFFAOYSA-O
MW314.52 g/mol
LogP-0.50
Rot. Bonds6

About 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane

2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane (PubChem CID 160613734) has the molecular formula C16H38N6+4 and a molecular weight of 314.52 g/mol. Its IUPAC name is 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane.

Molecular Properties

Compound Name2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane
PubChem CID160613734
Molecular FormulaC16H38N6+4
Molecular Weight314.52 g/mol
Exact Mass314.31
IUPAC Name2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane
SMILESC.CC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](CCN)c[nH]2)CC1
InChIInChI=1S/C15H33N6.CH4/c1-15(2)21(4)11-9-20(3,10-12-21)8-7-19-14-18(6-5-16)13-17-19;/h13-15H,5-12,16H2,1-4H3;1H4/q+3;/p+1
InChIKeySLNBPGXFTUMPFA-UHFFFAOYSA-O
XLogP-0.50
TPSA49.57 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane?
The IUPAC name of 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane (CID 160613734) is 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane.
What is the SMILES notation for 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane?
The canonical SMILES for 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane is C.CC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](CCN)c[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane?
The InChIKey is SLNBPGXFTUMPFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H33N6.CH4/c1-15(2)21(4)11-9-20(3,10-12-21)8-7-19-14-18(6-5-16)13-17-19;/h13-15H,5-12,16H2,1-4H3;1H4/q+3;/p+1.
What are the key properties of 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane?
2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane has a molecular weight of 314.52 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1H-1,2,4-triazole-2,4-diium-4-yl]ethanamine;methane is sourced from PubChem (CID 160613734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).