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

C15H33N5+4 — CID 20689017

IUPAC1,4-dimethyl-1-[3-(4-methyl-1H-1,2,4-triazole-2,4-diium-2-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[N+]1(C)CC[N+](C)(CCC[n+]2c[n+](C)c[nH]2)CC1
InChIInChI=1S/C15H32N5/c1-15(2)20(5)11-9-19(4,10-12-20)8-6-7-18-14-17(3)13-16-18/h13-15H,6-12H2,1-5H3/q+3/p+1
InChIKeyNCTFWHWPRIJZSQ-UHFFFAOYSA-O
MW283.46 g/mol
LogP-0.17
Rot. Bonds5

About 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

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 (PubChem CID 20689017) has the molecular formula C15H33N5+4 and a molecular weight of 283.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-dimethyl-1-[3-(4-methyl-1H-1,2,4-triazole-2,4-diium-2-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium
PubChem CID20689017
Molecular FormulaC15H33N5+4
Molecular Weight283.46 g/mol
Exact Mass283.27
IUPAC Name1,4-dimethyl-1-[3-(4-methyl-1H-1,2,4-triazole-2,4-diium-2-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[N+]1(C)CC[N+](C)(CCC[n+]2c[n+](C)c[nH]2)CC1
InChIInChI=1S/C15H32N5/c1-15(2)20(5)11-9-19(4,10-12-20)8-6-7-18-14-17(3)13-16-18/h13-15H,6-12H2,1-5H3/q+3/p+1
InChIKeyNCTFWHWPRIJZSQ-UHFFFAOYSA-O
XLogP-0.17
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[N+]1(C)CC[N+](C)(CCC[n+]2c[n+](C)c[nH]2)CC1.
What is the InChIKey of 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?
The InChIKey is NCTFWHWPRIJZSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H32N5/c1-15(2)20(5)11-9-19(4,10-12-20)8-6-7-18-14-17(3)13-16-18/h13-15H,6-12H2,1-5H3/q+3/p+1.
What are the key properties of 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?
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 has a molecular weight of 283.46 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20689017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).