[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium

C26H29NOP+ — CID 53344168

IUPAC[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium
SMILESCC(C)CNC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28NOP/c1-22(2)21-27-26(28)19-12-20-29(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-19,22H,20-21H2,1-2H3/p+1/b19-12+
InChIKeyBKULQWZSNDIHJM-XDHOZWIPSA-O
MW402.50 g/mol
LogP4.31
Rot. Bonds8

About [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium

[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium (PubChem CID 53344168) has the molecular formula C26H29NOP+ and a molecular weight of 402.50 g/mol. Its IUPAC name is [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium
PubChem CID53344168
Molecular FormulaC26H29NOP+
Molecular Weight402.50 g/mol
Exact Mass402.20
IUPAC Name[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium
SMILESCC(C)CNC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28NOP/c1-22(2)21-27-26(28)19-12-20-29(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-19,22H,20-21H2,1-2H3/p+1/b19-12+
InChIKeyBKULQWZSNDIHJM-XDHOZWIPSA-O
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium (CID 53344168) is [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium is CC(C)CNC(=O)/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium?
The InChIKey is BKULQWZSNDIHJM-XDHOZWIPSA-O. The full InChI is InChI=1S/C26H28NOP/c1-22(2)21-27-26(28)19-12-20-29(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-19,22H,20-21H2,1-2H3/p+1/b19-12+.
What are the key properties of [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium?
[(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium has a molecular weight of 402.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2-methylpropylamino)-4-oxobut-2-enyl]-triphenylphosphanium is sourced from PubChem (CID 53344168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).