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

C14H31N5+4 — CID 20689014

IUPAC1,4-dimethyl-1-[2-(4-methyl-1H-1,2,4-triazole-2,4-diium-2-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](C)c[nH]2)CC1
InChIInChI=1S/C14H30N5/c1-14(2)19(5)10-8-18(4,9-11-19)7-6-17-13-16(3)12-15-17/h12-14H,6-11H2,1-5H3/q+3/p+1
InChIKeyPDMADAFXSYSOHR-UHFFFAOYSA-O
MW269.44 g/mol
LogP-0.56
Rot. Bonds4

About 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

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 (PubChem CID 20689014) has the molecular formula C14H31N5+4 and a molecular weight of 269.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-dimethyl-1-[2-(4-methyl-1H-1,2,4-triazole-2,4-diium-2-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium
PubChem CID20689014
Molecular FormulaC14H31N5+4
Molecular Weight269.44 g/mol
Exact Mass269.26
IUPAC Name1,4-dimethyl-1-[2-(4-methyl-1H-1,2,4-triazole-2,4-diium-2-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](C)c[nH]2)CC1
InChIInChI=1S/C14H30N5/c1-14(2)19(5)10-8-18(4,9-11-19)7-6-17-13-16(3)12-15-17/h12-14H,6-11H2,1-5H3/q+3/p+1
InChIKeyPDMADAFXSYSOHR-UHFFFAOYSA-O
XLogP-0.56
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 5-0.56
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-[2-(4-methyl-1H-1,2,4-triazole-2,4-diium-2-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[N+]1(C)CC[N+](C)(CC[n+]2c[n+](C)c[nH]2)CC1.
What is the InChIKey of 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?
The InChIKey is PDMADAFXSYSOHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H30N5/c1-14(2)19(5)10-8-18(4,9-11-19)7-6-17-13-16(3)12-15-17/h12-14H,6-11H2,1-5H3/q+3/p+1.
What are the key properties of 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?
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 has a molecular weight of 269.44 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20689014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).