3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide

C29H30IO2P — CID 10940771

IUPAC3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide
SMILESCOc1ccc(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC.[I-]
InChIInChI=1S/C29H30O2P.HI/c1-30-28-21-20-24(23-29(28)31-2)13-12-22-32(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;/h3-11,14-21,23H,12-13,22H2,1-2H3;1H/q+1;/p-1
InChIKeyBXXBWPUPHZVRNE-UHFFFAOYSA-M
MW568.43 g/mol
LogP2.63
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide

3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide (PubChem CID 10940771) has the molecular formula C29H30IO2P and a molecular weight of 568.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide
PubChem CID10940771
Molecular FormulaC29H30IO2P
Molecular Weight568.43 g/mol
Exact Mass568.10
IUPAC Name3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide
SMILESCOc1ccc(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC.[I-]
InChIInChI=1S/C29H30O2P.HI/c1-30-28-21-20-24(23-29(28)31-2)13-12-22-32(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;/h3-11,14-21,23H,12-13,22H2,1-2H3;1H/q+1;/p-1
InChIKeyBXXBWPUPHZVRNE-UHFFFAOYSA-M
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4-(3,4-dimethoxyphenyl)-1-phenylbutan-1-amine
CID 174421417
2-amino-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508
6-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)hexan-3-amine
CID 175825674
4-[4-(3,4-dimethoxyphenyl)-1-methoxybutyl]-1,2-dimethoxybenzene
CID 54375064
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
1-(3,4-dimethoxyphenyl)-4-phenylbutan-1-amine
CID 62606434
[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium
CID 11284069
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
1,2-dimethoxy-4-[3-(3-methylphenyl)propyl]benzene
CID 90949774
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide (CID 10940771) is 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide is COc1ccc(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1OC.[I-].
What is the InChIKey of 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide?
The InChIKey is BXXBWPUPHZVRNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30O2P.HI/c1-30-28-21-20-24(23-29(28)31-2)13-12-22-32(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;/h3-11,14-21,23H,12-13,22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide?
3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide has a molecular weight of 568.43 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)propyl-triphenylphosphanium iodide is sourced from PubChem (CID 10940771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).