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

C14H30N5+3 — CID 20689008

IUPAC1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2cnn(C)c2)CC1
InChIInChI=1S/C14H30N5/c1-14(2)19(5)10-8-18(4,9-11-19)7-6-17-12-15-16(3)13-17/h12-14H,6-11H2,1-5H3/q+3
InChIKeyUYGBKMRUCDZWLC-UHFFFAOYSA-N
MW268.43 g/mol
LogP0.02
Rot. Bonds4

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

1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium (PubChem CID 20689008) has the molecular formula C14H30N5+3 and a molecular weight of 268.43 g/mol. Its IUPAC name is 1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium.

Molecular Properties

Compound Name1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium
PubChem CID20689008
Molecular FormulaC14H30N5+3
Molecular Weight268.43 g/mol
Exact Mass268.25
IUPAC Name1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium
SMILESCC(C)[N+]1(C)CC[N+](C)(CC[n+]2cnn(C)c2)CC1
InChIInChI=1S/C14H30N5/c1-14(2)19(5)10-8-18(4,9-11-19)7-6-17-12-15-16(3)13-17/h12-14H,6-11H2,1-5H3/q+3
InChIKeyUYGBKMRUCDZWLC-UHFFFAOYSA-N
XLogP0.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 50.02
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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Related Compounds

1H-1,2,4-Triazole, 1-(2-diethylaminoethyl)-
CID 3039954
1H-1,2,4-Triazole, 1-(2-piperidinoethyl)-
CID 3039955
1-(4-methyl-4H-1,2,4-triazol-3-yl)piperazine
CID 20234081
5,6-Diethyl-5,7-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a][1,3,5]triazine
CID 139266910
5-Ethyl-5,7-dimethyl-6-propyl-5,6-dihydro[1,2,4]triazolo[4,3-a][1,3,5]triazine
CID 139266930
1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 132409408
N,N-diethyl-2-(1,2,4-triazol-4-yl)ethanamine
CID 12888405
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-(1-methyl-1,2,4-triazol-4-ium-4-yl)propyl]-4-propan-2-ylpiperazine-1,4-diium
CID 20689016
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-[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-(4-Methyl-1,2,4-triazol-3-yl)piperidine
CID 21854916

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium?
The IUPAC name of 1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium (CID 20689008) is 1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium.
What is the SMILES notation for 1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium?
The canonical SMILES for 1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium is CC(C)[N+]1(C)CC[N+](C)(CC[n+]2cnn(C)c2)CC1.
What is the InChIKey of 1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium?
The InChIKey is UYGBKMRUCDZWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N5/c1-14(2)19(5)10-8-18(4,9-11-19)7-6-17-12-15-16(3)13-17/h12-14H,6-11H2,1-5H3/q+3.
What are the key properties of 1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium?
1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium has a molecular weight of 268.43 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1-[2-(1-methyl-1,2,4-triazol-4-ium-4-yl)ethyl]-4-propan-2-ylpiperazine-1,4-diium is sourced from PubChem (CID 20689008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).