5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal

C37H32F6N4O4+2 — CID 123389190

IUPAC5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal
SMILESO=CC=C(C=CNc1ccc(OC(F)(F)F)cc1)c1cc[n+](CCCNC=CC(=CC=O)c2cc[n+](-c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H30F6N4O4/c38-36(39,40)50-34-6-2-32(3-7-34)45-20-11-29(17-27-49)30-12-22-46(23-13-30)21-1-18-44-19-10-28(16-26-48)31-14-24-47(25-15-31)33-4-8-35(9-5-33)51-37(41,42)43/h2-17,19-20,22-27H,1,18,21H2/p+2
InChIKeyKXRCRHZKCGDUOV-UHFFFAOYSA-P
MW710.68 g/mol
LogP7.03
Rot. Bonds16

About 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal

5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal (PubChem CID 123389190) has the molecular formula C37H32F6N4O4+2 and a molecular weight of 710.68 g/mol. Its IUPAC name is 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal.

Molecular Properties

Compound Name5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal
PubChem CID123389190
Molecular FormulaC37H32F6N4O4+2
Molecular Weight710.68 g/mol
Exact Mass710.23
IUPAC Name5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal
SMILESO=CC=C(C=CNc1ccc(OC(F)(F)F)cc1)c1cc[n+](CCCNC=CC(=CC=O)c2cc[n+](-c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H30F6N4O4/c38-36(39,40)50-34-6-2-32(3-7-34)45-20-11-29(17-27-49)30-12-22-46(23-13-30)21-1-18-44-19-10-28(16-26-48)31-14-24-47(25-15-31)33-4-8-35(9-5-33)51-37(41,42)43/h2-17,19-20,22-27H,1,18,21H2/p+2
InChIKeyKXRCRHZKCGDUOV-UHFFFAOYSA-P
XLogP7.03
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal?
The IUPAC name of 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal (CID 123389190) is 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal.
What is the SMILES notation for 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal?
The canonical SMILES for 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal is O=CC=C(C=CNc1ccc(OC(F)(F)F)cc1)c1cc[n+](CCCNC=CC(=CC=O)c2cc[n+](-c3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal?
The InChIKey is KXRCRHZKCGDUOV-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H30F6N4O4/c38-36(39,40)50-34-6-2-32(3-7-34)45-20-11-29(17-27-49)30-12-22-46(23-13-30)21-1-18-44-19-10-28(16-26-48)31-14-24-47(25-15-31)33-4-8-35(9-5-33)51-37(41,42)43/h2-17,19-20,22-27H,1,18,21H2/p+2.
What are the key properties of 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal?
5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal has a molecular weight of 710.68 g/mol, XLogP of 7.03, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[5-oxo-1-[4-(trifluoromethoxy)anilino]penta-1,3-dien-3-yl]pyridin-1-ium-1-yl]propylamino]-3-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]penta-2,4-dienal is sourced from PubChem (CID 123389190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).