3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial

C37H33F6N4O5+ — CID 123272112

IUPAC3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial
SMILESO=CC=C(C=CNCCCNC=CC(=CC=O)c1cc[n+](-c2ccccc2OC(F)(F)F)cc1)C(C=CNc1ccccc1OC(F)(F)F)=CC=O
InChIInChI=1S/C37H32F6N4O5/c38-36(39,40)51-34-8-3-1-6-32(34)46-22-12-30(17-27-50)28(15-25-48)10-20-44-18-5-19-45-21-11-29(16-26-49)31-13-23-47(24-14-31)33-7-2-4-9-35(33)52-37(41,42)43/h1-4,6-17,20-27H,5,18-19H2,(H2-,44,45,46,48,49,50)/p+1
InChIKeyIOTUQZHMDUGOEY-UHFFFAOYSA-O
MW727.68 g/mol
LogP6.82
Rot. Bonds19

About 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial

3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial (PubChem CID 123272112) has the molecular formula C37H33F6N4O5+ and a molecular weight of 727.68 g/mol. Its IUPAC name is 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial.

Molecular Properties

Compound Name3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial
PubChem CID123272112
Molecular FormulaC37H33F6N4O5+
Molecular Weight727.68 g/mol
Exact Mass727.23
IUPAC Name3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial
SMILESO=CC=C(C=CNCCCNC=CC(=CC=O)c1cc[n+](-c2ccccc2OC(F)(F)F)cc1)C(C=CNc1ccccc1OC(F)(F)F)=CC=O
InChIInChI=1S/C37H32F6N4O5/c38-36(39,40)51-34-8-3-1-6-32(34)46-22-12-30(17-27-50)28(15-25-48)10-20-44-18-5-19-45-21-11-29(16-26-49)31-13-23-47(24-14-31)33-7-2-4-9-35(33)52-37(41,42)43/h1-4,6-17,20-27H,5,18-19H2,(H2-,44,45,46,48,49,50)/p+1
InChIKeyIOTUQZHMDUGOEY-UHFFFAOYSA-O
XLogP6.82
TPSA109.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.68
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial?
The IUPAC name of 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial (CID 123272112) is 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial.
What is the SMILES notation for 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial?
The canonical SMILES for 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial is O=CC=C(C=CNCCCNC=CC(=CC=O)c1cc[n+](-c2ccccc2OC(F)(F)F)cc1)C(C=CNc1ccccc1OC(F)(F)F)=CC=O.
What is the InChIKey of 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial?
The InChIKey is IOTUQZHMDUGOEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H32F6N4O5/c38-36(39,40)51-34-8-3-1-6-32(34)46-22-12-30(17-27-50)28(15-25-48)10-20-44-18-5-19-45-21-11-29(16-26-49)31-13-23-47(24-14-31)33-7-2-4-9-35(33)52-37(41,42)43/h1-4,6-17,20-27H,5,18-19H2,(H2-,44,45,46,48,49,50)/p+1.
What are the key properties of 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial?
3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial has a molecular weight of 727.68 g/mol, XLogP of 6.82, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[5-oxo-3-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-1,3-dienyl]amino]propylamino]ethenyl]-4-[2-[2-(trifluoromethoxy)anilino]ethenyl]hexa-2,4-dienedial is sourced from PubChem (CID 123272112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).