2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide

C21H32N2OP+ — CID 159774782

IUPAC2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C(CCC)[P+]2(CC)CCCCC2)c(C)c1
InChIInChI=1S/C21H31N2OP/c1-6-11-19(25(7-2)12-9-8-10-13-25)21(24)23-20-16(3)14-18(22-5)15-17(20)4/h14-15,19H,6-13H2,1-4H3/p+1
InChIKeyYWYGAIFSMCLGKX-UHFFFAOYSA-O
MW359.47 g/mol
LogP6.18
Rot. Bonds6

About 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide

2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide (PubChem CID 159774782) has the molecular formula C21H32N2OP+ and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide.

Molecular Properties

Compound Name2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide
PubChem CID159774782
Molecular FormulaC21H32N2OP+
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C(CCC)[P+]2(CC)CCCCC2)c(C)c1
InChIInChI=1S/C21H31N2OP/c1-6-11-19(25(7-2)12-9-8-10-13-25)21(24)23-20-16(3)14-18(22-5)15-17(20)4/h14-15,19H,6-13H2,1-4H3/p+1
InChIKeyYWYGAIFSMCLGKX-UHFFFAOYSA-O
XLogP6.18
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 56.18
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

2-(1-ethylphospholan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)pentanamide;yttrium
CID 158659202
2-(1-ethylphosphepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide
CID 158002068
N-(2,6-dimethylphenyl)-2-(1-ethylphosphinan-1-ium-1-yl)butanamide
CID 159859774
N-(2,6-dimethylphenyl)-2-(1-ethylphosphepan-1-ium-1-yl)butanamide;yttrium
CID 161486197
tributyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclobutyl]phosphanium;yttrium
CID 159263942
2-propyl-N-(2,4,6-trimethylphenyl)pentanamide
CID 11841490
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 159733317
ethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
CID 159923373
1-(1-ethylazepan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)cyclobutane-1-carboxamide;yttrium
CID 158253564
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
CID 156737793
2-(1-ethylphosphepan-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 157122609

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide?
The IUPAC name of 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide (CID 159774782) is 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide.
What is the SMILES notation for 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide?
The canonical SMILES for 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide is [C-]#[N+]c1cc(C)c(NC(=O)C(CCC)[P+]2(CC)CCCCC2)c(C)c1.
What is the InChIKey of 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide?
The InChIKey is YWYGAIFSMCLGKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31N2OP/c1-6-11-19(25(7-2)12-9-8-10-13-25)21(24)23-20-16(3)14-18(22-5)15-17(20)4/h14-15,19H,6-13H2,1-4H3/p+1.
What are the key properties of 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide?
2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide has a molecular weight of 359.47 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylphosphinan-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)pentanamide is sourced from PubChem (CID 159774782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).