acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid

C36H44F2N10O6 — CID 162752055

About acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid

acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid (PubChem CID 162752055) has the molecular formula C36H44F2N10O6 and a molecular weight of 750.81 g/mol. Its IUPAC name is acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid.

Molecular Properties

• Compound Name: acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid
• PubChem CID: 162752055
• Molecular Formula: C36H44F2N10O6
• Molecular Weight: 750.81 g/mol
• Exact Mass: 750.34
• IUPAC Name: acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid
• SMILES: CC(=O)O.CNc1ccc(CCCc2cc(C(=O)O)c(NC)cc2F)c(F)c1.N/C(C=O)=C\C=C(/N)n1ccnc1.N/C(C=O)=C\C=C(/N)n1ccnc1
• InChI: InChI=1S/C18H20F2N2O2.2C8H10N4O.C2H4O2/c1-21-13-7-6-11(15(19)9-13)4-3-5-12-8-14(18(23)24)17(22-2)10-16(12)20;2*9-7(5-13)1-2-8(10)12-4-3-11-6-12;1-2(3)4/h6-10,21-22H,3-5H2,1-2H3,(H,23,24);2*1-6H,9-10H2;1H3,(H,3,4)/b;2*7-1-,8-2+
• InChIKey: ONXPOWOKYHVUFA-SQNSXVAISA-N
• XLogP: 3.38
• TPSA: 272.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.81
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid?

The IUPAC name of acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid (CID 162752055) is acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid.

What is the SMILES notation for acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid?

The canonical SMILES for acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid is CC(=O)O.CNc1ccc(CCCc2cc(C(=O)O)c(NC)cc2F)c(F)c1.N/C(C=O)=C\C=C(/N)n1ccnc1.N/C(C=O)=C\C=C(/N)n1ccnc1.

What is the InChIKey of acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid?

The InChIKey is ONXPOWOKYHVUFA-SQNSXVAISA-N. The full InChI is InChI=1S/C18H20F2N2O2.2C8H10N4O.C2H4O2/c1-21-13-7-6-11(15(19)9-13)4-3-5-12-8-14(18(23)24)17(22-2)10-16(12)20;2*9-7(5-13)1-2-8(10)12-4-3-11-6-12;1-2(3)4/h6-10,21-22H,3-5H2,1-2H3,(H,23,24);2*1-6H,9-10H2;1H3,(H,3,4)/b;2*7-1-,8-2+;.

What are the key properties of acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid?

acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid has a molecular weight of 750.81 g/mol, XLogP of 3.38, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid is sourced from PubChem (CID 162752055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).