[(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide

C36H42F6N6 — CID 161469935

About [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide

[(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide (PubChem CID 161469935) has the molecular formula C36H42F6N6 and a molecular weight of 672.76 g/mol. Its IUPAC name is [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide.

Molecular Properties

• Compound Name: [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide
• PubChem CID: 161469935
• Molecular Formula: C36H42F6N6
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.34
• IUPAC Name: [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide
• SMILES: [H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc(/C(C=C(N)C(F)(F)F)=N/[H])[n+]1C)C(F)(F)F
• InChI: InChI=1S/C36H42F6N6/c1-4-6-8-10-24-12-16-26(17-13-24)48(27-18-14-25(15-19-27)11-9-7-5-2)28-20-31(29(43)22-33(45)35(37,38)39)47(3)32(21-28)30(44)23-34(46)36(40,41)42/h12-23,43-45H,4-11,46H2,1-3H3/b29-22-,34-23?,44-30+,45-33-
• InChIKey: ZAUULSZALFJQIG-IRXUCJRPSA-N
• XLogP: 10.19
• TPSA: 104.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide?

The IUPAC name of [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide (CID 161469935) is [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide.

What is the SMILES notation for [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide?

The canonical SMILES for [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide is [H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc(/C(C=C(N)C(F)(F)F)=N/[H])[n+]1C)C(F)(F)F.

What is the InChIKey of [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide?

The InChIKey is ZAUULSZALFJQIG-IRXUCJRPSA-N. The full InChI is InChI=1S/C36H42F6N6/c1-4-6-8-10-24-12-16-26(17-13-24)48(27-18-14-25(15-19-27)11-9-7-5-2)28-20-31(29(43)22-33(45)35(37,38)39)47(3)32(21-28)30(44)23-34(46)36(40,41)42/h12-23,43-45H,4-11,46H2,1-3H3/b29-22-,34-23?,44-30+,45-33-.

What are the key properties of [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide?

[(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide has a molecular weight of 672.76 g/mol, XLogP of 10.19, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide is sourced from PubChem (CID 161469935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).