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

C26H28Cl2N6O9 — CID 88702010

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

5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-propylimidazole;bis(nitric acid) (PubChem CID 88702010) has the molecular formula C26H28Cl2N6O9 and a molecular weight of 639.45 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-propylimidazole;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-propylimidazole;bis(nitric acid)
• PubChem CID: 88702010
• Molecular Formula: C26H28Cl2N6O9
• Molecular Weight: 639.45 g/mol
• Exact Mass: 638.13
• IUPAC Name: 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-propylimidazole;bis(nitric acid)
• SMILES: CCCn1cncc1-c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.O=[N+]([O-])O.O=[N+]([O-])O
• InChI: InChI=1S/C26H26Cl2N4O3.2HNO3/c1-2-10-32-18-30-13-25(32)19-3-6-21(7-4-19)33-14-22-15-34-26(35-22,16-31-11-9-29-17-31)23-8-5-20(27)12-24(23)28;2*2-1(3)4/h3-9,11-13,17-18,22H,2,10,14-16H2,1H3;2*(H,2,3,4)/t22-,26-;;/m1../s1
• InChIKey: XYDKPACMYNWWDS-ONJMSQJESA-N
• XLogP: 5.12
• TPSA: 190.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.45
LogP ≤ 5	5.12
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-propylimidazole;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-propylimidazole;bis(nitric acid) (CID 88702010) is 5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-propylimidazole;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-propylimidazole;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-propylimidazole;bis(nitric acid) is CCCn1cncc1-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-propylimidazole;bis(nitric acid)?

The InChIKey is XYDKPACMYNWWDS-ONJMSQJESA-N. The full InChI is InChI=1S/C26H26Cl2N4O3.2HNO3/c1-2-10-32-18-30-13-25(32)19-3-6-21(7-4-19)33-14-22-15-34-26(35-22,16-31-11-9-29-17-31)23-8-5-20(27)12-24(23)28;2*2-1(3)4/h3-9,11-13,17-18,22H,2,10,14-16H2,1H3;2*(H,2,3,4)/t22-,26-;;/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-propylimidazole;bis(nitric acid)?

5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-propylimidazole;bis(nitric acid) has a molecular weight of 639.45 g/mol, XLogP of 5.12, 9 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-propylimidazole;bis(nitric acid) is sourced from PubChem (CID 88702010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).