2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline

C19H21F3N3S+ — CID 90986505

IUPAC2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline
SMILESCCCCSc1c[n+]#ccc1/C(C)=N/c1cc(C(F)(F)F)ccc1NC
InChIInChI=1S/C19H20F3N3S/c1-4-5-10-26-18-12-24-9-8-15(18)13(2)25-17-11-14(19(20,21)22)6-7-16(17)23-3/h6-8,11-12H,4-5,10H2,1-3H3/p+1
InChIKeyYTKJGSYIORIDBO-UHFFFAOYSA-O
MW380.46 g/mol
LogP5.18
Rot. Bonds7

About 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline

2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline (PubChem CID 90986505) has the molecular formula C19H21F3N3S+ and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline
PubChem CID90986505
Molecular FormulaC19H21F3N3S+
Molecular Weight380.46 g/mol
Exact Mass380.14
IUPAC Name2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline
SMILESCCCCSc1c[n+]#ccc1/C(C)=N/c1cc(C(F)(F)F)ccc1NC
InChIInChI=1S/C19H20F3N3S/c1-4-5-10-26-18-12-24-9-8-15(18)13(2)25-17-11-14(19(20,21)22)6-7-16(17)23-3/h6-8,11-12H,4-5,10H2,1-3H3/p+1
InChIKeyYTKJGSYIORIDBO-UHFFFAOYSA-O
XLogP5.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline (CID 90986505) is 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline is CCCCSc1c[n+]#ccc1/C(C)=N/c1cc(C(F)(F)F)ccc1NC.
What is the InChIKey of 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline?
The InChIKey is YTKJGSYIORIDBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20F3N3S/c1-4-5-10-26-18-12-24-9-8-15(18)13(2)25-17-11-14(19(20,21)22)6-7-16(17)23-3/h6-8,11-12H,4-5,10H2,1-3H3/p+1.
What are the key properties of 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline?
2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline has a molecular weight of 380.46 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-butylsulfanyl-1,6-didehydropyridin-1-ium-4-yl)ethylideneamino]-N-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 90986505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).