5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)

C24H24Cl2N6O9 — CID 88750870

About 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)

5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid) (PubChem CID 88750870) has the molecular formula C24H24Cl2N6O9 and a molecular weight of 611.40 g/mol. Its IUPAC name is 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid).

Molecular Properties

• Compound Name: 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)
• PubChem CID: 88750870
• Molecular Formula: C24H24Cl2N6O9
• Molecular Weight: 611.40 g/mol
• Exact Mass: 610.10
• IUPAC Name: 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)
• SMILES: Cn1cncc1-c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.O=[N+]([O-])O.O=[N+]([O-])O
• InChI: InChI=1S/C24H22Cl2N4O3.2HNO3/c1-29-15-28-11-23(29)17-2-5-19(6-3-17)31-12-20-13-32-24(33-20,14-30-9-8-27-16-30)21-7-4-18(25)10-22(21)26;2*2-1(3)4/h2-11,15-16,20H,12-14H2,1H3;2*(H,2,3,4)/t20-,24-;;/m1../s1
• InChIKey: PWFGEUFEOLZCKX-OYNPXDHBSA-N
• XLogP: 4.24
• TPSA: 190.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.40
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)?

The IUPAC name of 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid) (CID 88750870) is 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid).

What is the SMILES notation for 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)?

The canonical SMILES for 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid) is Cn1cncc1-c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.O=[N+]([O-])O.O=[N+]([O-])O.

What is the InChIKey of 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)?

The InChIKey is PWFGEUFEOLZCKX-OYNPXDHBSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3.2HNO3/c1-29-15-28-11-23(29)17-2-5-19(6-3-17)31-12-20-13-32-24(33-20,14-30-9-8-27-16-30)21-7-4-18(25)10-22(21)26;2*2-1(3)4/h2-11,15-16,20H,12-14H2,1H3;2*(H,2,3,4)/t20-,24-;;/m1../s1.

What are the key properties of 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)?

5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid) has a molecular weight of 611.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid) is sourced from PubChem (CID 88750870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).