5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane

C24H41FN8O — CID 153382846

About 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane (PubChem CID 153382846) has the molecular formula C24H41FN8O and a molecular weight of 476.65 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane.

Molecular Properties

• Compound Name: 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane
• PubChem CID: 153382846
• Molecular Formula: C24H41FN8O
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.34
• IUPAC Name: 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane
• SMILES: CC.[H]/N=C/C(=C\N)c1cc(O)c(/C(N)=C/C(N)=C(\N)N(N)C2CC(C)(C)NC(C)(C)C2)cc1F
• InChI: InChI=1S/C22H35FN8O.C2H6/c1-21(2)8-13(9-22(3,4)30-21)31(29)20(28)18(27)7-17(26)15-5-16(23)14(6-19(15)32)12(10-24)11-25;1-2/h5-7,10-11,13,24,30,32H,8-9,25-29H2,1-4H3;1-2H3/b12-11+,17-7-,20-18-,24-10+
• InChIKey: MSNLNZFPVLONAE-CHEKCLFBSA-N
• XLogP: 2.38
• TPSA: 189.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane?

The IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane (CID 153382846) is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane.

What is the SMILES notation for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane?

The canonical SMILES for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane is CC.[H]/N=C/C(=C\N)c1cc(O)c(/C(N)=C/C(N)=C(\N)N(N)C2CC(C)(C)NC(C)(C)C2)cc1F.

What is the InChIKey of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane?

The InChIKey is MSNLNZFPVLONAE-CHEKCLFBSA-N. The full InChI is InChI=1S/C22H35FN8O.C2H6/c1-21(2)8-13(9-22(3,4)30-21)31(29)20(28)18(27)7-17(26)15-5-16(23)14(6-19(15)32)12(10-24)11-25;1-2/h5-7,10-11,13,24,30,32H,8-9,25-29H2,1-4H3;1-2H3/b12-11+,17-7-,20-18-,24-10+;.

What are the key properties of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane?

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane has a molecular weight of 476.65 g/mol, XLogP of 2.38, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluoro-2-[(1Z,3Z)-1,3,4-triamino-4-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]buta-1,3-dienyl]phenol;ethane is sourced from PubChem (CID 153382846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).