tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium

C26H42N2OPY+ — CID 159263942

IUPACtributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([P+](CCCC)(CCCC)CCCC)CCC2)c(C)c1.[Y]
InChIInChI=1S/C26H41N2OP.Y/c1-7-10-16-30(17-11-8-2,18-12-9-3)26(14-13-15-26)25(29)28-24-21(4)19-23(27-6)20-22(24)5;/h19-20H,7-18H2,1-5H3;/p+1
InChIKeyXBRVDCNKYSMAFG-UHFFFAOYSA-O
MW518.52 g/mol
LogP8.13
Rot. Bonds12

About tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium

tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium (PubChem CID 159263942) has the molecular formula C26H42N2OPY+ and a molecular weight of 518.52 g/mol. Its IUPAC name is tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium.

Molecular Properties

Compound Nametributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium
PubChem CID159263942
Molecular FormulaC26H42N2OPY+
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC Nametributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([P+](CCCC)(CCCC)CCCC)CCC2)c(C)c1.[Y]
InChIInChI=1S/C26H41N2OP.Y/c1-7-10-16-30(17-11-8-2,18-12-9-3)26(14-13-15-26)25(29)28-24-21(4)19-23(27-6)20-22(24)5;/h19-20H,7-18H2,1-5H3;/p+1
InChIKeyXBRVDCNKYSMAFG-UHFFFAOYSA-O
XLogP8.13
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
CID 159923373
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium
CID 159789603
[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium
CID 161152507
1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158253564
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 159733317
ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methanidyl-methylphosphanium;yttrium
CID 161293843
2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide
CID 159774782
diethyl-ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium
CID 158204079
ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
CID 159651489
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
butyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]-methyl-propylazanium
CID 155693230
(2S)-2-amino-N-(2,4,6-trimethylphenyl)hexanamide
CID 103830837

Frequently Asked Questions

What is the IUPAC name of tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium?
The IUPAC name of tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium (CID 159263942) is tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium.
What is the SMILES notation for tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium?
The canonical SMILES for tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium is [C-]#[N+]c1cc(C)c(NC(=O)C2([P+](CCCC)(CCCC)CCCC)CCC2)c(C)c1.[Y].
What is the InChIKey of tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium?
The InChIKey is XBRVDCNKYSMAFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H41N2OP.Y/c1-7-10-16-30(17-11-8-2,18-12-9-3)26(14-13-15-26)25(29)28-24-21(4)19-23(27-6)20-22(24)5;/h19-20H,7-18H2,1-5H3;/p+1.
What are the key properties of tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium?
tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium has a molecular weight of 518.52 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium is sourced from PubChem (CID 159263942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).