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

C15H34N6+4 — CID 20689023

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
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](CCN)c[nH]2)CC1
InChIInChI=1S/C15H33N6/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/q+3/p+1
InChIKeyUGRNPWCQPOYEDE-UHFFFAOYSA-O
MW298.48 g/mol
LogP-1.14
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

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 (PubChem CID 20689023) has the molecular formula C15H34N6+4 and a molecular weight of 298.48 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.

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
PubChem CID20689023
Molecular FormulaC15H34N6+4
Molecular Weight298.48 g/mol
Exact Mass298.28
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
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](CCN)c[nH]2)CC1
InChIInChI=1S/C15H33N6/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/q+3/p+1
InChIKeyUGRNPWCQPOYEDE-UHFFFAOYSA-O
XLogP-1.14
TPSA49.57 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 5-1.14
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'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-[(1-Methylpyrrolidin-2-YL)methyl]-4-(1H-1,2,4-triazol-3-YL)piperazine
CID 91831551
1,4-dimethyl-1-[2-(4-methyl-1H-1,2,4-triazole-2,4-diium-2-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium
CID 20689014
1,4-dimethyl-1-[3-(4-methyl-1H-1,2,4-triazole-2,4-diium-2-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium
CID 20689017
2-[4-[2-(1,4-Dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1,2,4-triazol-4-ium-1-yl]ethanamine
CID 20689027
3-[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]propan-1-amine
CID 20689033
3-[4-[3-(1,4-Dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)propyl]-1,2,4-triazol-4-ium-1-yl]propan-1-amine
CID 20689035
1-(1H-1,2,4-triazol-5-yl)piperazine
CID 22122361
N,N-di(propan-2-yl)-1H-1,2,4-triazol-5-amine
CID 90780669
1-(1H-1,2,4-triazol-5-yl)piperidin-3-amine
CID 102794463
1-(1-Ethyl-1H-1,2,4-triazol-5-yl)piperidin-3-amine
CID 117763746
1-methyl-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 141318849
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

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?
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 (CID 20689023) 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.
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?
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 is 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?
The InChIKey is UGRNPWCQPOYEDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H33N6/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/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?
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 has a molecular weight of 298.48 g/mol, XLogP of -1.14, 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 is sourced from PubChem (CID 20689023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).