1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium

C15H32N5+3 — CID 20689016

IUPAC1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[N+]1(C)CC[N+](C)(CCC[n+]2cnn(C)c2)CC1
InChIInChI=1S/C15H32N5/c1-15(2)20(5)11-9-19(4,10-12-20)8-6-7-18-13-16-17(3)14-18/h13-15H,6-12H2,1-5H3/q+3
InChIKeySUOWKUPCLWJOEC-UHFFFAOYSA-N
MW282.46 g/mol
LogP0.41
Rot. Bonds5

About 1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium

1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium (PubChem CID 20689016) has the molecular formula C15H32N5+3 and a molecular weight of 282.46 g/mol. Its IUPAC name is 1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium.

Molecular Properties

Compound Name1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium
PubChem CID20689016
Molecular FormulaC15H32N5+3
Molecular Weight282.46 g/mol
Exact Mass282.26
IUPAC Name1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[N+]1(C)CC[N+](C)(CCC[n+]2cnn(C)c2)CC1
InChIInChI=1S/C15H32N5/c1-15(2)20(5)11-9-19(4,10-12-20)8-6-7-18-13-16-17(3)14-18/h13-15H,6-12H2,1-5H3/q+3
InChIKeySUOWKUPCLWJOEC-UHFFFAOYSA-N
XLogP0.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium?
The IUPAC name of 1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium (CID 20689016) is 1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium.
What is the SMILES notation for 1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium?
The canonical SMILES for 1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium is CC(C)[N+]1(C)CC[N+](C)(CCC[n+]2cnn(C)c2)CC1.
What is the InChIKey of 1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium?
The InChIKey is SUOWKUPCLWJOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N5/c1-15(2)20(5)11-9-19(4,10-12-20)8-6-7-18-13-16-17(3)14-18/h13-15H,6-12H2,1-5H3/q+3.
What are the key properties of 1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium?
1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium has a molecular weight of 282.46 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1-[3-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium is sourced from PubChem (CID 20689016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).