1,3-di(tetradecyl)triazol-1-ium

C30H60N3+ — CID 102367547

IUPAC1,3-di(tetradecyl)triazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCC)n1
InChIInChI=1S/C30H60N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-29-30-33(31-32)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/q+1
InChIKeyZGCHDHYUIFSVEH-UHFFFAOYSA-N
MW462.83 g/mol
LogP9.57
Rot. Bonds26

About 1,3-di(tetradecyl)triazol-1-ium

1,3-di(tetradecyl)triazol-1-ium (PubChem CID 102367547) has the molecular formula C30H60N3+ and a molecular weight of 462.83 g/mol. Its IUPAC name is 1,3-di(tetradecyl)triazol-1-ium.

Molecular Properties

Compound Name1,3-di(tetradecyl)triazol-1-ium
PubChem CID102367547
Molecular FormulaC30H60N3+
Molecular Weight462.83 g/mol
Exact Mass462.48
IUPAC Name1,3-di(tetradecyl)triazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCC)n1
InChIInChI=1S/C30H60N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-29-30-33(31-32)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/q+1
InChIKeyZGCHDHYUIFSVEH-UHFFFAOYSA-N
XLogP9.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.83
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1,3-dibutyltriazol-1-ium hexafluorophosphate
CID 46844372
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816

Frequently Asked Questions

What is the IUPAC name of 1,3-di(tetradecyl)triazol-1-ium?
The IUPAC name of 1,3-di(tetradecyl)triazol-1-ium (CID 102367547) is 1,3-di(tetradecyl)triazol-1-ium.
What is the SMILES notation for 1,3-di(tetradecyl)triazol-1-ium?
The canonical SMILES for 1,3-di(tetradecyl)triazol-1-ium is CCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCC)n1.
What is the InChIKey of 1,3-di(tetradecyl)triazol-1-ium?
The InChIKey is ZGCHDHYUIFSVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-29-30-33(31-32)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/q+1.
What are the key properties of 1,3-di(tetradecyl)triazol-1-ium?
1,3-di(tetradecyl)triazol-1-ium has a molecular weight of 462.83 g/mol, XLogP of 9.57, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(tetradecyl)triazol-1-ium is sourced from PubChem (CID 102367547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).