[(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium

C30H35NOP+ — CID 134844284

IUPAC[(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium
SMILESCC(C)CNC(=O)/C=C/C=C/CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34NOP/c1-26(2)25-31-30(32)23-15-4-3-5-16-24-33(27-17-9-6-10-18-27,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h3-4,6-15,17-23,26H,5,16,24-25H2,1-2H3/p+1/b4-3+,23-15+
InChIKeyIGUCZOZJFUAGEV-MHYSQHLISA-O
MW456.59 g/mol
LogP5.65
Rot. Bonds11

About [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium

[(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium (PubChem CID 134844284) has the molecular formula C30H35NOP+ and a molecular weight of 456.59 g/mol. Its IUPAC name is [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium
PubChem CID134844284
Molecular FormulaC30H35NOP+
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name[(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium
SMILESCC(C)CNC(=O)/C=C/C=C/CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34NOP/c1-26(2)25-31-30(32)23-15-4-3-5-16-24-33(27-17-9-6-10-18-27,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h3-4,6-15,17-23,26H,5,16,24-25H2,1-2H3/p+1/b4-3+,23-15+
InChIKeyIGUCZOZJFUAGEV-MHYSQHLISA-O
XLogP5.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium?
The IUPAC name of [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium (CID 134844284) is [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium.
What is the SMILES notation for [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium?
The canonical SMILES for [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium is CC(C)CNC(=O)/C=C/C=C/CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium?
The InChIKey is IGUCZOZJFUAGEV-MHYSQHLISA-O. The full InChI is InChI=1S/C30H34NOP/c1-26(2)25-31-30(32)23-15-4-3-5-16-24-33(27-17-9-6-10-18-27,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h3-4,6-15,17-23,26H,5,16,24-25H2,1-2H3/p+1/b4-3+,23-15+.
What are the key properties of [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium?
[(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium has a molecular weight of 456.59 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6E)-8-(2-methylpropylamino)-8-oxoocta-4,6-dienyl]-triphenylphosphanium is sourced from PubChem (CID 134844284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).