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

C15H33N6+3 — CID 20689027

IUPAC2-[4-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1,2,4-triazol-4-ium-1-yl]ethanamine
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2cnn(CCN)c2)CC1
InChIInChI=1S/C15H33N6/c1-15(2)21(4)11-9-20(3,10-12-21)8-7-18-13-17-19(14-18)6-5-16/h13-15H,5-12,16H2,1-4H3/q+3
InChIKeyVEWXRSCQYKPTRH-UHFFFAOYSA-N
MW297.47 g/mol
LogP-0.56
Rot. Bonds6

About 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

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 (PubChem CID 20689027) has the molecular formula C15H33N6+3 and a molecular weight of 297.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1,2,4-triazol-4-ium-1-yl]ethanamine
PubChem CID20689027
Molecular FormulaC15H33N6+3
Molecular Weight297.47 g/mol
Exact Mass297.28
IUPAC Name2-[4-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1,2,4-triazol-4-ium-1-yl]ethanamine
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2cnn(CCN)c2)CC1
InChIInChI=1S/C15H33N6/c1-15(2)21(4)11-9-20(3,10-12-21)8-7-18-13-17-19(14-18)6-5-16/h13-15H,5-12,16H2,1-4H3/q+3
InChIKeyVEWXRSCQYKPTRH-UHFFFAOYSA-N
XLogP-0.56
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[2-(1,4-dimethyl-4-propan-2-ylpiperazine-1,4-diium-1-yl)ethyl]-1,2,4-triazol-4-ium-1-yl]ethanamine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[N+]1(C)CC[N+](C)(CC[n+]2cnn(CCN)c2)CC1.
What is the InChIKey of 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?
The InChIKey is VEWXRSCQYKPTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N6/c1-15(2)21(4)11-9-20(3,10-12-21)8-7-18-13-17-19(14-18)6-5-16/h13-15H,5-12,16H2,1-4H3/q+3.
What are the key properties of 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?
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 has a molecular weight of 297.47 g/mol, XLogP of -0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20689027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).