[(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide

C32H39F3N4 — CID 157288797

About [(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide

[(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide (PubChem CID 157288797) has the molecular formula C32H39F3N4 and a molecular weight of 536.69 g/mol. Its IUPAC name is [(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide.

Molecular Properties

• Compound Name: [(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide
• PubChem CID: 157288797
• Molecular Formula: C32H39F3N4
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.31
• IUPAC Name: [(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide
• SMILES: [H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc[n+]1C)C(F)(F)F
• InChI: InChI=1S/C32H39F3N4/c1-4-6-8-10-24-12-16-26(17-13-24)39(27-18-14-25(15-19-27)11-9-7-5-2)28-20-21-38(3)30(22-28)29(36)23-31(37)32(33,34)35/h12-23,36-37H,4-11H2,1-3H3/b29-23-,37-31-
• InChIKey: VXMJNVHRXCQOMC-XCYLVEDFSA-N
• XLogP: 9.42
• TPSA: 54.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide?

The IUPAC name of [(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide (CID 157288797) is [(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide.

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

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

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

The InChIKey is VXMJNVHRXCQOMC-XCYLVEDFSA-N. The full InChI is InChI=1S/C32H39F3N4/c1-4-6-8-10-24-12-16-26(17-13-24)39(27-18-14-25(15-19-27)11-9-7-5-2)28-20-21-38(3)30(22-28)29(36)23-31(37)32(33,34)35/h12-23,36-37H,4-11H2,1-3H3/b29-23-,37-31-.

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

[(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide has a molecular weight of 536.69 g/mol, XLogP of 9.42, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4,4,4-trifluoro-3-imino-1-[1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]but-1-enyl]azanide is sourced from PubChem (CID 157288797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).