[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium

C27H35N3O2P+ — CID 159789603

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([P+](CC)(CC)CC(=O)Nc3c(C)cccc3C)CC2)c(C)c1
InChIInChI=1S/C27H34N3O2P/c1-8-33(9-2,17-23(31)29-24-18(3)11-10-12-19(24)4)27(13-14-27)26(32)30-25-20(5)15-22(28-7)16-21(25)6/h10-12,15-16H,8-9,13-14,17H2,1-6H3,(H-,29,30,31,32)/p+1
InChIKeyCIIVPYUTEZWDLI-UHFFFAOYSA-O
MW464.57 g/mol
LogP6.64
Rot. Bonds8

About [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium

[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium (PubChem CID 159789603) has the molecular formula C27H35N3O2P+ and a molecular weight of 464.57 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium
PubChem CID159789603
Molecular FormulaC27H35N3O2P+
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium
SMILES[C-]#[N+]c1cc(C)c(NC(=O)C2([P+](CC)(CC)CC(=O)Nc3c(C)cccc3C)CC2)c(C)c1
InChIInChI=1S/C27H34N3O2P/c1-8-33(9-2,17-23(31)29-24-18(3)11-10-12-19(24)4)27(13-14-27)26(32)30-25-20(5)15-22(28-7)16-21(25)6/h10-12,15-16H,8-9,13-14,17H2,1-6H3,(H-,29,30,31,32)/p+1
InChIKeyCIIVPYUTEZWDLI-UHFFFAOYSA-O
XLogP6.64
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium (CID 159789603) is [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium is [C-]#[N+]c1cc(C)c(NC(=O)C2([P+](CC)(CC)CC(=O)Nc3c(C)cccc3C)CC2)c(C)c1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium?
The InChIKey is CIIVPYUTEZWDLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N3O2P/c1-8-33(9-2,17-23(31)29-24-18(3)11-10-12-19(24)4)27(13-14-27)26(32)30-25-20(5)15-22(28-7)16-21(25)6/h10-12,15-16H,8-9,13-14,17H2,1-6H3,(H-,29,30,31,32)/p+1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium?
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium has a molecular weight of 464.57 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[1-[(4-isocyano-2,6-dimethylphenyl)carbamoyl]cyclopropyl]phosphanium is sourced from PubChem (CID 159789603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).