1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide

C30H24IN3 — CID 56965329

IUPAC1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide
SMILESC[n+]1ccccc1C#Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.[I-]
InChIInChI=1S/C30H24N3.HI/c1-32-22-12-11-19-29(32)21-20-25-23-31-33(24-25)30(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;/h2-19,22-24H,1H3;1H/q+1;/p-1
InChIKeyQHGAZMZXNNFMQC-UHFFFAOYSA-M
MW553.45 g/mol
LogP1.95
Rot. Bonds4

About 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide

1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide (PubChem CID 56965329) has the molecular formula C30H24IN3 and a molecular weight of 553.45 g/mol. Its IUPAC name is 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide
PubChem CID56965329
Molecular FormulaC30H24IN3
Molecular Weight553.45 g/mol
Exact Mass553.10
IUPAC Name1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide
SMILESC[n+]1ccccc1C#Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.[I-]
InChIInChI=1S/C30H24N3.HI/c1-32-22-12-11-19-29(32)21-20-25-23-31-33(24-25)30(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;/h2-19,22-24H,1H3;1H/q+1;/p-1
InChIKeyQHGAZMZXNNFMQC-UHFFFAOYSA-M
XLogP1.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide?
The IUPAC name of 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide (CID 56965329) is 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide?
The canonical SMILES for 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide is C[n+]1ccccc1C#Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.[I-].
What is the InChIKey of 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide?
The InChIKey is QHGAZMZXNNFMQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24N3.HI/c1-32-22-12-11-19-29(32)21-20-25-23-31-33(24-25)30(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28;/h2-19,22-24H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide?
1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide has a molecular weight of 553.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-(1-tritylpyrazol-4-yl)ethynyl]pyridin-1-ium iodide is sourced from PubChem (CID 56965329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).