tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate

C27H50NO4P — CID 71661498

IUPACtributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate
SMILESCCCC[P+](CCCC)(CCCC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C27H49OP.NO3/c1-10-13-16-29(17-14-11-2,18-15-12-3)21-22-19-23(26(4,5)6)25(28)24(20-22)27(7,8)9;2-1(3)4/h19-20H,10-18,21H2,1-9H3;/q;-1/p+1
InChIKeyFGVSWSKAKJNPFS-UHFFFAOYSA-O
MW483.67 g/mol
LogP8.67
Rot. Bonds11

About tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate

tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate (PubChem CID 71661498) has the molecular formula C27H50NO4P and a molecular weight of 483.67 g/mol. Its IUPAC name is tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate.

Molecular Properties

Compound Nametributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate
PubChem CID71661498
Molecular FormulaC27H50NO4P
Molecular Weight483.67 g/mol
Exact Mass483.35
IUPAC Nametributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate
SMILESCCCC[P+](CCCC)(CCCC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=[N+]([O-])[O-]
InChIInChI=1S/C27H49OP.NO3/c1-10-13-16-29(17-14-11-2,18-15-12-3)21-22-19-23(26(4,5)6)25(28)24(20-22)27(7,8)9;2-1(3)4/h19-20H,10-18,21H2,1-9H3;/q;-1/p+1
InChIKeyFGVSWSKAKJNPFS-UHFFFAOYSA-O
XLogP8.67
TPSA86.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
CID 88844038
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol
CID 21434885
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol
CID 174704090
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate
CID 88750299
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140

Frequently Asked Questions

What is the IUPAC name of tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate?
The IUPAC name of tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate (CID 71661498) is tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate.
What is the SMILES notation for tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate?
The canonical SMILES for tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate is CCCC[P+](CCCC)(CCCC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=[N+]([O-])[O-].
What is the InChIKey of tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate?
The InChIKey is FGVSWSKAKJNPFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H49OP.NO3/c1-10-13-16-29(17-14-11-2,18-15-12-3)21-22-19-23(26(4,5)6)25(28)24(20-22)27(7,8)9;2-1(3)4/h19-20H,10-18,21H2,1-9H3;/q;-1/p+1.
What are the key properties of tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate?
tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate has a molecular weight of 483.67 g/mol, XLogP of 8.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphanium nitrate is sourced from PubChem (CID 71661498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).