4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid

C26H24ClFN7O4S+ — CID 122632596

About 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid

4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 122632596) has the molecular formula C26H24ClFN7O4S+ and a molecular weight of 585.04 g/mol. Its IUPAC name is 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
• PubChem CID: 122632596
• Molecular Formula: C26H24ClFN7O4S+
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.13
• IUPAC Name: 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid
• SMILES: C=C1/C=C(c2cc(Cl)ccc2-n2cnnn2)\C=[N+](\OC)CC(O)(c2nc(-c3csc(C(=O)O)c3F)c(C)[nH]2)CC1
• InChI: InChI=1S/C26H23ClFN7O4S/c1-14-6-7-26(38,25-30-15(2)22(31-25)19-11-40-23(21(19)28)24(36)37)12-34(39-3)10-16(8-14)18-9-17(27)4-5-20(18)35-13-29-32-33-35/h4-5,8-11,13,38H,1,6-7,12H2,2-3H3,(H-,30,31,36,37)/p+1/b16-8+,34-10+
• InChIKey: UBDILBQQNGMKJH-QXOSIUEJSA-O
• XLogP: 4.18
• TPSA: 142.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?

The IUPAC name of 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid (CID 122632596) is 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid.

What is the SMILES notation for 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?

The canonical SMILES for 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid is C=C1/C=C(c2cc(Cl)ccc2-n2cnnn2)\C=[N+](\OC)CC(O)(c2nc(-c3csc(C(=O)O)c3F)c(C)[nH]2)CC1.

What is the InChIKey of 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?

The InChIKey is UBDILBQQNGMKJH-QXOSIUEJSA-O. The full InChI is InChI=1S/C26H23ClFN7O4S/c1-14-6-7-26(38,25-30-15(2)22(31-25)19-11-40-23(21(19)28)24(36)37)12-34(39-3)10-16(8-14)18-9-17(27)4-5-20(18)35-13-29-32-33-35/h4-5,8-11,13,38H,1,6-7,12H2,2-3H3,(H-,30,31,36,37)/p+1/b16-8+,34-10+.

What are the key properties of 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid?

4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 585.04 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E,7Z)-8-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-hydroxy-1-methoxy-6-methylidene-4,5-dihydro-2H-azonin-1-ium-3-yl]-5-methyl-1H-imidazol-4-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 122632596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).