triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium

C31H34OP+ — CID 86735910

IUPACtriphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium
SMILESCCCOc1cc(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C31H34OP/c1-5-21-32-31-22-24(2)30(25(3)26(31)4)23-33(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,22H,5,21,23H2,1-4H3/q+1
InChIKeyOYMJYAUFRVVOCT-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.89
Rot. Bonds8

About triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium

triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium (PubChem CID 86735910) has the molecular formula C31H34OP+ and a molecular weight of 453.59 g/mol. Its IUPAC name is triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium.

Molecular Properties

Compound Nametriphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium
PubChem CID86735910
Molecular FormulaC31H34OP+
Molecular Weight453.59 g/mol
Exact Mass453.23
IUPAC Nametriphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium
SMILESCCCOc1cc(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1C
InChIInChI=1S/C31H34OP/c1-5-21-32-31-22-24(2)30(25(3)26(31)4)23-33(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,22H,5,21,23H2,1-4H3/q+1
InChIKeyOYMJYAUFRVVOCT-UHFFFAOYSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-methoxy-3,6-dimethylphenyl)methyl-triphenylphosphanium
CID 86735157
1,2,3,4-tetramethyl-5-propoxybenzene
CID 143028127
2-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]propane-1,3-diamine
CID 83939555
5-(2,3,6-trimethyl-4-propoxyphenyl)pentan-2-amine
CID 83939600
3-methyl-4-(2,3,6-trimethyl-4-propoxyphenyl)butanethioamide
CID 83939593
1-(2,3,6-trimethyl-4-propoxyphenyl)propan-1-ol
CID 82266357
(3,5-dimethoxy-4-methylphenyl)methyl-triphenylphosphanium
CID 161133355
(4-methoxy-2,3-dimethylphenyl)methyl-triphenylphosphanium
CID 87697377
trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium
CID 102355418
[4-[8-[2,6-dimethoxy-4-(triphenylphosphaniumylmethyl)phenoxy]octoxy]-3,5-dimethoxyphenyl]methyl-triphenylphosphanium
CID 101025478
1-ethyl-4-[2-(2,3,6-trimethyl-4-propoxyphenyl)ethyl]triazole
CID 112719331
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butan-2-amine
CID 170890034

Frequently Asked Questions

What is the IUPAC name of triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium?
The IUPAC name of triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium (CID 86735910) is triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium.
What is the SMILES notation for triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium?
The canonical SMILES for triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium is CCCOc1cc(C)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1C.
What is the InChIKey of triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium?
The InChIKey is OYMJYAUFRVVOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34OP/c1-5-21-32-31-22-24(2)30(25(3)26(31)4)23-33(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,22H,5,21,23H2,1-4H3/q+1.
What are the key properties of triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium?
triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium has a molecular weight of 453.59 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[(2,3,6-trimethyl-4-propoxyphenyl)methyl]phosphanium is sourced from PubChem (CID 86735910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).