ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium

C17H24N2OPY+ — CID 159923373

IUPACethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([P+](C)(C)CC)CC2)c(C)c1.[Y]
InChIInChI=1S/C17H23N2OP.Y/c1-7-21(5,6)17(8-9-17)16(20)19-15-12(2)10-14(18-4)11-13(15)3;/h10-11H,7-9H2,1-3,5-6H3;/p+1
InChIKeyJSLAHTSBSZYRTK-UHFFFAOYSA-O
MW392.27 g/mol
LogP4.62
Rot. Bonds4

About ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium

ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium (PubChem CID 159923373) has the molecular formula C17H24N2OPY+ and a molecular weight of 392.27 g/mol. Its IUPAC name is ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium.

Molecular Properties

Compound Nameethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
PubChem CID159923373
Molecular FormulaC17H24N2OPY+
Molecular Weight392.27 g/mol
Exact Mass392.07
IUPAC Nameethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([P+](C)(C)CC)CC2)c(C)c1.[Y]
InChIInChI=1S/C17H23N2OP.Y/c1-7-21(5,6)17(8-9-17)16(20)19-15-12(2)10-14(18-4)11-13(15)3;/h10-11H,7-9H2,1-3,5-6H3;/p+1
InChIKeyJSLAHTSBSZYRTK-UHFFFAOYSA-O
XLogP4.62
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.62
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-fluoro-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
CID 159651489
tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium
CID 159263942
[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-triphenylphosphanium;yttrium
CID 161152507
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium
CID 159789603
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
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
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
methyl 2-[[1-(1-ethylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-isocyano-3-methylbenzoate
CID 157152484
diethyl-ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium
CID 158204079
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084

Frequently Asked Questions

What is the IUPAC name of ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium?
The IUPAC name of ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium (CID 159923373) is ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium.
What is the SMILES notation for ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium?
The canonical SMILES for ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium is [C-]#[N+]c1cc(C)c(NC(=O)C2([P+](C)(C)CC)CC2)c(C)c1.[Y].
What is the InChIKey of ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium?
The InChIKey is JSLAHTSBSZYRTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N2OP.Y/c1-7-21(5,6)17(8-9-17)16(20)19-15-12(2)10-14(18-4)11-13(15)3;/h10-11H,7-9H2,1-3,5-6H3;/p+1.
What are the key properties of ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium?
ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium has a molecular weight of 392.27 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium is sourced from PubChem (CID 159923373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).