[5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide

C31H29IN2OP+ — CID 126957819

IUPAC[5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
SMILESCN(C)c1oc(/C=C/c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C31H28N2OP.HI/c1-33(2)31-30(32-29(34-31)24-23-25-15-7-3-8-16-25)35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28;/h3-24H,1-2H3;1H/q+1;/b24-23+;
InChIKeyQIWVTWVTGBZBGB-XMXXDQCKSA-N
MW603.46 g/mol
LogP6.15
Rot. Bonds7

About [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide

[5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide (PubChem CID 126957819) has the molecular formula C31H29IN2OP+ and a molecular weight of 603.46 g/mol. Its IUPAC name is [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name[5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
PubChem CID126957819
Molecular FormulaC31H29IN2OP+
Molecular Weight603.46 g/mol
Exact Mass603.11
IUPAC Name[5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
SMILESCN(C)c1oc(/C=C/c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C31H28N2OP.HI/c1-33(2)31-30(32-29(34-31)24-23-25-15-7-3-8-16-25)35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28;/h3-24H,1-2H3;1H/q+1;/b24-23+;
InChIKeyQIWVTWVTGBZBGB-XMXXDQCKSA-N
XLogP6.15
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.46
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-ethylsulfanyl-2-(2-phenylethenyl)-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126959159
N,N-dimethylmethanamine;stilbene
CID 174368184
N'-[4-cyano-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-yl]-N,N-dimethylmethanimidamide
CID 117061761
5-methyl-2-[(E)-2-phenylethenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 82338003
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673
[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-triphenylphosphanium
CID 58231993
N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3723624
2-[2-[(E)-2-phenylethenyl]-5-propan-2-yl-1,3-oxazol-4-yl]acetic acid
CID 13282954
methyl 5-methyl-2-(2-phenylethenyl)-1,3-oxazole-4-carboxylate
CID 139896442
5,8-dichloro-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
CID 134096982
5-(dimethylamino)-2-(2-thiophen-2-ylethenyl)-1,3-oxazole-4-carbonitrile
CID 2989339

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
The IUPAC name of [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide (CID 126957819) is [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide.
What is the SMILES notation for [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
The canonical SMILES for [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide is CN(C)c1oc(/C=C/c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
The InChIKey is QIWVTWVTGBZBGB-XMXXDQCKSA-N. The full InChI is InChI=1S/C31H28N2OP.HI/c1-33(2)31-30(32-29(34-31)24-23-25-15-7-3-8-16-25)35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28;/h3-24H,1-2H3;1H/q+1;/b24-23+;.
What are the key properties of [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide?
[5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide has a molecular weight of 603.46 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126957819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).