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

C33H41N3OP+ — CID 174368270

IUPAC[5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium
SMILESCNC1=C(C=CC(C)=CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(NC)(NC)CC(O)C1
InChIInChI=1S/C33H41N3OP/c1-26(20-21-31-32(34-2)24-27(37)25-33(31,35-3)36-4)22-23-38(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-22,27,34-37H,23-25H2,1-4H3/q+1
InChIKeyUEBMMZJLRKZGTE-UHFFFAOYSA-N
MW526.69 g/mol
LogP4.25
Rot. Bonds10

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

[5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium (PubChem CID 174368270) has the molecular formula C33H41N3OP+ and a molecular weight of 526.69 g/mol. Its IUPAC name is [5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium.

Molecular Properties

Compound Name[5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium
PubChem CID174368270
Molecular FormulaC33H41N3OP+
Molecular Weight526.69 g/mol
Exact Mass526.30
IUPAC Name[5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium
SMILESCNC1=C(C=CC(C)=CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(NC)(NC)CC(O)C1
InChIInChI=1S/C33H41N3OP/c1-26(20-21-31-32(34-2)24-27(37)25-33(31,35-3)36-4)22-23-38(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-22,27,34-37H,23-25H2,1-4H3/q+1
InChIKeyUEBMMZJLRKZGTE-UHFFFAOYSA-N
XLogP4.25
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium?
The IUPAC name of [5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium (CID 174368270) is [5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium.
What is the SMILES notation for [5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium?
The canonical SMILES for [5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-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.
What is the InChIKey of [5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium?
The InChIKey is UEBMMZJLRKZGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3OP/c1-26(20-21-31-32(34-2)24-27(37)25-33(31,35-3)36-4)22-23-38(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-22,27,34-37H,23-25H2,1-4H3/q+1.
What are the key properties of [5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium?
[5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium has a molecular weight of 526.69 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-hydroxy-2,6,6-tris(methylamino)cyclohexen-1-yl]-3-methylpenta-2,4-dienyl]-triphenylphosphanium is sourced from PubChem (CID 174368270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).