5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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

C36H34F3N5O3+2 — CID 123654688

IUPAC5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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
SMILESNc1ccc(NC=CC(=CC=O)c2cc[n+](CCCNC=CC(=CC=O)c3cc[n+](-c4ccc(OC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H32F3N5O3/c37-36(38,39)47-35-8-6-34(7-9-35)44-24-14-31(15-25-44)28(16-26-45)10-19-41-18-1-21-43-22-12-30(13-23-43)29(17-27-46)11-20-42-33-4-2-32(40)3-5-33/h2-17,19-20,22-27,40H,1,18,21H2,(H-,41,45,46)/p+2
InChIKeyLAYREANSGFOLSH-UHFFFAOYSA-P
MW641.69 g/mol
LogP5.72
Rot. Bonds15

About 5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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-[1-(4-aminoanilino)-5-oxopenta-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 123654688) has the molecular formula C36H34F3N5O3+2 and a molecular weight of 641.69 g/mol. Its IUPAC name is 5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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-[1-(4-aminoanilino)-5-oxopenta-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 CID123654688
Molecular FormulaC36H34F3N5O3+2
Molecular Weight641.69 g/mol
Exact Mass641.26
IUPAC Name5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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
SMILESNc1ccc(NC=CC(=CC=O)c2cc[n+](CCCNC=CC(=CC=O)c3cc[n+](-c4ccc(OC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H32F3N5O3/c37-36(38,39)47-35-8-6-34(7-9-35)44-24-14-31(15-25-44)28(16-26-45)10-19-41-18-1-21-43-22-12-30(13-23-43)29(17-27-46)11-20-42-33-4-2-32(40)3-5-33/h2-17,19-20,22-27,40H,1,18,21H2,(H-,41,45,46)/p+2
InChIKeyLAYREANSGFOLSH-UHFFFAOYSA-P
XLogP5.72
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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-[1-(4-aminoanilino)-5-oxopenta-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-[1-(4-aminoanilino)-5-oxopenta-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 123654688) is 5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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-[1-(4-aminoanilino)-5-oxopenta-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-[1-(4-aminoanilino)-5-oxopenta-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 Nc1ccc(NC=CC(=CC=O)c2cc[n+](CCCNC=CC(=CC=O)c3cc[n+](-c4ccc(OC(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of 5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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 LAYREANSGFOLSH-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H32F3N5O3/c37-36(38,39)47-35-8-6-34(7-9-35)44-24-14-31(15-25-44)28(16-26-45)10-19-41-18-1-21-43-22-12-30(13-23-43)29(17-27-46)11-20-42-33-4-2-32(40)3-5-33/h2-17,19-20,22-27,40H,1,18,21H2,(H-,41,45,46)/p+2.
What are the key properties of 5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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-[1-(4-aminoanilino)-5-oxopenta-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 641.69 g/mol, XLogP of 5.72, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[1-(4-aminoanilino)-5-oxopenta-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 123654688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).