[5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium

C33H39N3O2P+ — CID 174368548

IUPAC[5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium
SMILESCNC1=C(C=CC(C)=CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(NC)(NC)CC(O)C1=O
InChIInChI=1S/C33H39N3O2P/c1-25(20-21-29-31(34-2)32(38)30(37)24-33(29,35-3)36-4)22-23-39(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-22,30,34-37H,23-24H2,1-4H3/q+1
InChIKeyGTABVKVCSIUGDW-UHFFFAOYSA-N
MW540.67 g/mol
LogP3.43
Rot. Bonds10

About [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium

[5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium (PubChem CID 174368548) has the molecular formula C33H39N3O2P+ and a molecular weight of 540.67 g/mol. Its IUPAC name is [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium.

Molecular Properties

Compound Name[5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium
PubChem CID174368548
Molecular FormulaC33H39N3O2P+
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name[5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium
SMILESCNC1=C(C=CC(C)=CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(NC)(NC)CC(O)C1=O
InChIInChI=1S/C33H39N3O2P/c1-25(20-21-29-31(34-2)32(38)30(37)24-33(29,35-3)36-4)22-23-39(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-22,30,34-37H,23-24H2,1-4H3/q+1
InChIKeyGTABVKVCSIUGDW-UHFFFAOYSA-N
XLogP3.43
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium?
The IUPAC name of [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium (CID 174368548) is [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium.
What is the SMILES notation for [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium?
The canonical SMILES for [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium is CNC1=C(C=CC(C)=CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(NC)(NC)CC(O)C1=O.
What is the InChIKey of [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium?
The InChIKey is GTABVKVCSIUGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O2P/c1-25(20-21-29-31(34-2)32(38)30(37)24-33(29,35-3)36-4)22-23-39(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-22,30,34-37H,23-24H2,1-4H3/q+1.
What are the key properties of [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium?
[5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium has a molecular weight of 540.67 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-hydroxy-2,6,6-tris(methylamino)-3-oxocyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium is sourced from PubChem (CID 174368548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).