4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium

C18H34N6+2 — CID 46175172

IUPAC4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(CCCCCCCCCCCCn2c[n+](C)cn2)c1
InChIInChI=1S/C18H34N6/c1-21-15-19-23(17-21)13-11-9-7-5-3-4-6-8-10-12-14-24-18-22(2)16-20-24/h15-18H,3-14H2,1-2H3/q+2
InChIKeyQKOSZOYBSYTCPU-UHFFFAOYSA-N
MW334.51 g/mol
LogP2.33
Rot. Bonds13

About 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium

4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium (PubChem CID 46175172) has the molecular formula C18H34N6+2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium
PubChem CID46175172
Molecular FormulaC18H34N6+2
Molecular Weight334.51 g/mol
Exact Mass334.28
IUPAC Name4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium
SMILESC[n+]1cnn(CCCCCCCCCCCCn2c[n+](C)cn2)c1
InChIInChI=1S/C18H34N6/c1-21-15-19-23(17-21)13-11-9-7-5-3-4-6-8-10-12-14-24-18-22(2)16-20-24/h15-18H,3-14H2,1-2H3/q+2
InChIKeyQKOSZOYBSYTCPU-UHFFFAOYSA-N
XLogP2.33
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium?
The IUPAC name of 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium (CID 46175172) is 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium?
The canonical SMILES for 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium is C[n+]1cnn(CCCCCCCCCCCCn2c[n+](C)cn2)c1.
What is the InChIKey of 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium?
The InChIKey is QKOSZOYBSYTCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6/c1-21-15-19-23(17-21)13-11-9-7-5-3-4-6-8-10-12-14-24-18-22(2)16-20-24/h15-18H,3-14H2,1-2H3/q+2.
What are the key properties of 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium?
4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium has a molecular weight of 334.51 g/mol, XLogP of 2.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[12-(4-methyl-1,2,4-triazol-4-ium-1-yl)dodecyl]-1,2,4-triazol-4-ium is sourced from PubChem (CID 46175172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).