[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide

C14H17IN2O2 — CID 656708

IUPAC[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1ccc(N2C(=O)C=CC2=O)cc1.[I-]
InChIInChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyCYQZRTCPSJCHIO-UHFFFAOYSA-M
MW372.21 g/mol
LogP-1.67
Rot. Bonds3

About [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide

[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide (PubChem CID 656708) has the molecular formula C14H17IN2O2 and a molecular weight of 372.21 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide
PubChem CID656708
Molecular FormulaC14H17IN2O2
Molecular Weight372.21 g/mol
Exact Mass372.03
IUPAC Name[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1ccc(N2C(=O)C=CC2=O)cc1.[I-]
InChIInChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyCYQZRTCPSJCHIO-UHFFFAOYSA-M
XLogP-1.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide?
The IUPAC name of [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide (CID 656708) is [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide.
What is the SMILES notation for [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide?
The canonical SMILES for [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide is C[N+](C)(C)Cc1ccc(N2C(=O)C=CC2=O)cc1.[I-].
What is the InChIKey of [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide?
The InChIKey is CYQZRTCPSJCHIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide?
[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide has a molecular weight of 372.21 g/mol, XLogP of -1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrol-1-yl)phenyl]methyl-trimethylazanium iodide is sourced from PubChem (CID 656708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).