2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide

C27H32INO — CID 3033898

IUPAC2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1.[I-]
InChIInChI=1S/C27H32NO.HI/c1-5-26(22-12-8-6-9-13-22)27(23-14-10-7-11-15-23)24-16-18-25(19-17-24)29-21-20-28(2,3)4;/h6-19H,5,20-21H2,1-4H3;1H/q+1;/p-1/b27-26-;
InChIKeyPXJJOGITBQXZEQ-JTHROIFXSA-M
MW513.46 g/mol
LogP3.14
Rot. Bonds8

About 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide

2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide (PubChem CID 3033898) has the molecular formula C27H32INO and a molecular weight of 513.46 g/mol. Its IUPAC name is 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide
PubChem CID3033898
Molecular FormulaC27H32INO
Molecular Weight513.46 g/mol
Exact Mass513.15
IUPAC Name2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1.[I-]
InChIInChI=1S/C27H32NO.HI/c1-5-26(22-12-8-6-9-13-22)27(23-14-10-7-11-15-23)24-16-18-25(19-17-24)29-21-20-28(2,3)4;/h6-19H,5,20-21H2,1-4H3;1H/q+1;/p-1/b27-26-;
InChIKeyPXJJOGITBQXZEQ-JTHROIFXSA-M
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide (CID 3033898) is 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide is CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1.[I-].
What is the InChIKey of 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide?
The InChIKey is PXJJOGITBQXZEQ-JTHROIFXSA-M. The full InChI is InChI=1S/C27H32NO.HI/c1-5-26(22-12-8-6-9-13-22)27(23-14-10-7-11-15-23)24-16-18-25(19-17-24)29-21-20-28(2,3)4;/h6-19H,5,20-21H2,1-4H3;1H/q+1;/p-1/b27-26-;.
What are the key properties of 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide?
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide has a molecular weight of 513.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-trimethylazanium iodide is sourced from PubChem (CID 3033898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).