1,3-ditert-butylbenzotriazol-3-ium

C14H22N3+ — CID 140868367

IUPAC1,3-ditert-butylbenzotriazol-3-ium
SMILESCC(C)(C)n1n[n+](C(C)(C)C)c2ccccc21
InChIInChI=1S/C14H22N3/c1-13(2,3)16-11-9-7-8-10-12(11)17(15-16)14(4,5)6/h7-10H,1-6H3/q+1
InChIKeyRFBUNLQMIXCNLX-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.83
Rot. Bonds

About 1,3-ditert-butylbenzotriazol-3-ium

1,3-ditert-butylbenzotriazol-3-ium (PubChem CID 140868367) has the molecular formula C14H22N3+ and a molecular weight of 232.35 g/mol. Its IUPAC name is 1,3-ditert-butylbenzotriazol-3-ium.

Molecular Properties

Compound Name1,3-ditert-butylbenzotriazol-3-ium
PubChem CID140868367
Molecular FormulaC14H22N3+
Molecular Weight232.35 g/mol
Exact Mass232.18
IUPAC Name1,3-ditert-butylbenzotriazol-3-ium
SMILESCC(C)(C)n1n[n+](C(C)(C)C)c2ccccc21
InChIInChI=1S/C14H22N3/c1-13(2,3)16-11-9-7-8-10-12(11)17(15-16)14(4,5)6/h7-10H,1-6H3/q+1
InChIKeyRFBUNLQMIXCNLX-UHFFFAOYSA-N
XLogP2.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylbenzotriazol-3-ium-1-amine iodide
CID 44889883
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
2-indol-1-ylpropan-2-amine
CID 68539094
1-ethenyl-3-methylbenzotriazol-3-ium
CID 3632348
1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium
CID 102259183
1-tert-butyl-3-phenylindazole
CID 59633775
1-(2-bromopropan-2-yl)indazole
CID 174866572
1-tert-butylbenzotriazole;3-tert-butyltriazolo[4,5-b]pyridine
CID 161246288
2-tert-butyl-1,2,4-benzotriazine-3-thione
CID 86035307
1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
CID 155764044
1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
CID 102307018
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylbenzotriazol-3-ium?
The IUPAC name of 1,3-ditert-butylbenzotriazol-3-ium (CID 140868367) is 1,3-ditert-butylbenzotriazol-3-ium.
What is the SMILES notation for 1,3-ditert-butylbenzotriazol-3-ium?
The canonical SMILES for 1,3-ditert-butylbenzotriazol-3-ium is CC(C)(C)n1n[n+](C(C)(C)C)c2ccccc21.
What is the InChIKey of 1,3-ditert-butylbenzotriazol-3-ium?
The InChIKey is RFBUNLQMIXCNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3/c1-13(2,3)16-11-9-7-8-10-12(11)17(15-16)14(4,5)6/h7-10H,1-6H3/q+1.
What are the key properties of 1,3-ditert-butylbenzotriazol-3-ium?
1,3-ditert-butylbenzotriazol-3-ium has a molecular weight of 232.35 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylbenzotriazol-3-ium is sourced from PubChem (CID 140868367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).