methyl(trioctyl)azanium;1H-1,2,4-triazole

C27H57N4+ — CID 23469730

IUPACmethyl(trioctyl)azanium;1H-1,2,4-triazole
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.c1nc[nH]n1
InChIInChI=1S/C25H54N.C2H3N3/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-3-2-5-4-1/h5-25H2,1-4H3;1-2H,(H,3,4,5)/q+1;
InChIKeyHQTMSSLOWCDKRY-UHFFFAOYSA-N
MW437.78 g/mol
LogP8.32
Rot. Bonds21

About methyl(trioctyl)azanium;1H-1,2,4-triazole

methyl(trioctyl)azanium;1H-1,2,4-triazole (PubChem CID 23469730) has the molecular formula C27H57N4+ and a molecular weight of 437.78 g/mol. Its IUPAC name is methyl(trioctyl)azanium;1H-1,2,4-triazole.

Molecular Properties

Compound Namemethyl(trioctyl)azanium;1H-1,2,4-triazole
PubChem CID23469730
Molecular FormulaC27H57N4+
Molecular Weight437.78 g/mol
Exact Mass437.46
IUPAC Namemethyl(trioctyl)azanium;1H-1,2,4-triazole
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.c1nc[nH]n1
InChIInChI=1S/C25H54N.C2H3N3/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-3-2-5-4-1/h5-25H2,1-4H3;1-2H,(H,3,4,5)/q+1;
InChIKeyHQTMSSLOWCDKRY-UHFFFAOYSA-N
XLogP8.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.78
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-Amino-5-tetradecylamino-4H-1,2,4-triazol-1-ium chloride
CID 139049319
1,2,4-Triazol-1-ylmethyldi-n-octylamine
CID 13325760
tetrabutylammonium 1H-1,2,4-triazole
CID 18956510
N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine
CID 130421559
N-dodecyldodecan-1-amine;1-methyl-1,2,4-triazole
CID 130421560
1-methyl-1,2,4-triazole;N-octyloctan-1-amine
CID 130421563
N-decyl-N-(1,2,4-triazol-1-ylmethyl)decan-1-amine
CID 130421564
N-decyldecan-1-amine;1-methyl-1,2,4-triazole
CID 130421565
N-(1,2,4-triazol-1-ylmethyl)-N-tridecyltridecan-1-amine
CID 130421567
1-methyl-1,2,4-triazole;N-tridecyltridecan-1-amine
CID 130421568
tetraethylazanium;1H-1,2,4-triazole
CID 161828378
dodecan-1-amine;1H-1,2,4-triazole;hydrobromide
CID 174979497

Frequently Asked Questions

What is the IUPAC name of methyl(trioctyl)azanium;1H-1,2,4-triazole?
The IUPAC name of methyl(trioctyl)azanium;1H-1,2,4-triazole (CID 23469730) is methyl(trioctyl)azanium;1H-1,2,4-triazole.
What is the SMILES notation for methyl(trioctyl)azanium;1H-1,2,4-triazole?
The canonical SMILES for methyl(trioctyl)azanium;1H-1,2,4-triazole is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.c1nc[nH]n1.
What is the InChIKey of methyl(trioctyl)azanium;1H-1,2,4-triazole?
The InChIKey is HQTMSSLOWCDKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N.C2H3N3/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-3-2-5-4-1/h5-25H2,1-4H3;1-2H,(H,3,4,5)/q+1;.
What are the key properties of methyl(trioctyl)azanium;1H-1,2,4-triazole?
methyl(trioctyl)azanium;1H-1,2,4-triazole has a molecular weight of 437.78 g/mol, XLogP of 8.32, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(trioctyl)azanium;1H-1,2,4-triazole is sourced from PubChem (CID 23469730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).