5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C28H28N2O6 — CID 125123685

IUPAC5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(C)[n+]([O-])c([C@H](C2=Cc3ccccc3OC2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1
InChIInChI=1S/C28H28N2O6/c1-17-18(2)30(33)25(29(17)15-19-10-6-5-7-11-19)23(24-26(31)35-28(3,4)36-27(24)32)21-14-20-12-8-9-13-22(20)34-16-21/h5-14,23-24H,15-16H2,1-4H3/t23-/m1/s1
InChIKeyIYXANCNELVRMFF-HSZRJFAPSA-N
MW488.54 g/mol
LogP3.80
Rot. Bonds5

About 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 125123685) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID125123685
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(C)[n+]([O-])c([C@H](C2=Cc3ccccc3OC2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1
InChIInChI=1S/C28H28N2O6/c1-17-18(2)30(33)25(29(17)15-19-10-6-5-7-11-19)23(24-26(31)35-28(3,4)36-27(24)32)21-14-20-12-8-9-13-22(20)34-16-21/h5-14,23-24H,15-16H2,1-4H3/t23-/m1/s1
InChIKeyIYXANCNELVRMFF-HSZRJFAPSA-N
XLogP3.80
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 125123685) is 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1c(C)[n+]([O-])c([C@H](C2=Cc3ccccc3OC2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1.
What is the InChIKey of 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IYXANCNELVRMFF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-17-18(2)30(33)25(29(17)15-19-10-6-5-7-11-19)23(24-26(31)35-28(3,4)36-27(24)32)21-14-20-12-8-9-13-22(20)34-16-21/h5-14,23-24H,15-16H2,1-4H3/t23-/m1/s1.
What are the key properties of 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 488.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(2H-chromen-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 125123685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).