2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid

C24H21Cl6N6O6+3 — CID 140641884

About 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid

2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid (PubChem CID 140641884) has the molecular formula C24H21Cl6N6O6+3 and a molecular weight of 702.19 g/mol. Its IUPAC name is 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid
• PubChem CID: 140641884
• Molecular Formula: C24H21Cl6N6O6+3
• Molecular Weight: 702.19 g/mol
• Exact Mass: 698.96
• IUPAC Name: 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid
• SMILES: O=C(O)Cn1c[n+](Cc2cc(C[n+]3cn(CC(=O)O)c(Cl)c3Cl)cc(C[n+]3cn(CC(=O)O)c(Cl)c3Cl)c2)c(Cl)c1Cl
• InChI: InChI=1S/C24H18Cl6N6O6/c25-19-22(28)34(7-16(37)38)10-31(19)4-13-1-14(5-32-11-35(8-17(39)40)23(29)20(32)26)3-15(2-13)6-33-12-36(9-18(41)42)24(30)21(33)27/h1-3,10-12H,4-9H2/p+3
• InChIKey: XTZUVCNXNWPGPB-UHFFFAOYSA-Q
• XLogP: 3.27
• TPSA: 138.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.19
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid?

The IUPAC name of 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid (CID 140641884) is 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid is O=C(O)Cn1c[n+](Cc2cc(C[n+]3cn(CC(=O)O)c(Cl)c3Cl)cc(C[n+]3cn(CC(=O)O)c(Cl)c3Cl)c2)c(Cl)c1Cl.

What is the InChIKey of 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid?

The InChIKey is XTZUVCNXNWPGPB-UHFFFAOYSA-Q. The full InChI is InChI=1S/C24H18Cl6N6O6/c25-19-22(28)34(7-16(37)38)10-31(19)4-13-1-14(5-32-11-35(8-17(39)40)23(29)20(32)26)3-15(2-13)6-33-12-36(9-18(41)42)24(30)21(33)27/h1-3,10-12H,4-9H2/p+3.

What are the key properties of 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid?

2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid has a molecular weight of 702.19 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid is sourced from PubChem (CID 140641884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).