(4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide

C20H22INO — CID 135006442

IUPAC(4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide
SMILESCOCC[N+]1=C(c2ccccc2)/C(=C\c2ccccc2)CC1.[I-]
InChIInChI=1S/C20H22NO.HI/c1-22-15-14-21-13-12-19(16-17-8-4-2-5-9-17)20(21)18-10-6-3-7-11-18;/h2-11,16H,12-15H2,1H3;1H/q+1;/p-1/b19-16-;
InChIKeySGAKMAHARRQEQQ-JWJVXZKMSA-M
MW419.31 g/mol
LogP0.63
Rot. Bonds5

About (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide

(4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide (PubChem CID 135006442) has the molecular formula C20H22INO and a molecular weight of 419.31 g/mol. Its IUPAC name is (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide.

Molecular Properties

Compound Name(4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide
PubChem CID135006442
Molecular FormulaC20H22INO
Molecular Weight419.31 g/mol
Exact Mass419.07
IUPAC Name(4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide
SMILESCOCC[N+]1=C(c2ccccc2)/C(=C\c2ccccc2)CC1.[I-]
InChIInChI=1S/C20H22NO.HI/c1-22-15-14-21-13-12-19(16-17-8-4-2-5-9-17)20(21)18-10-6-3-7-11-18;/h2-11,16H,12-15H2,1H3;1H/q+1;/p-1/b19-16-;
InChIKeySGAKMAHARRQEQQ-JWJVXZKMSA-M
XLogP0.63
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide?
The IUPAC name of (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide (CID 135006442) is (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide.
What is the SMILES notation for (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide?
The canonical SMILES for (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide is COCC[N+]1=C(c2ccccc2)/C(=C\c2ccccc2)CC1.[I-].
What is the InChIKey of (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide?
The InChIKey is SGAKMAHARRQEQQ-JWJVXZKMSA-M. The full InChI is InChI=1S/C20H22NO.HI/c1-22-15-14-21-13-12-19(16-17-8-4-2-5-9-17)20(21)18-10-6-3-7-11-18;/h2-11,16H,12-15H2,1H3;1H/q+1;/p-1/b19-16-;.
What are the key properties of (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide?
(4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide has a molecular weight of 419.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-1-(2-methoxyethyl)-5-phenyl-2,3-dihydropyrrol-1-ium iodide is sourced from PubChem (CID 135006442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).