3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one

C27H33N2O4+ — CID 90914790

IUPAC3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one
SMILESCOc1cc(C=[N+]2C=C(O)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC
InChIInChI=1S/C27H32N2O4/c1-16-10-20-21(27(4,5)9-8-26(20,2)3)13-18(16)19-11-17(12-22(32-6)24(19)33-7)14-29-15-23(30)28-25(29)31/h10-15H,8-9H2,1-7H3,(H-,28,30,31)/p+1
InChIKeyRJXDKNQWVNPUAU-UHFFFAOYSA-O
MW449.57 g/mol
LogP5.54
Rot. Bonds4

About 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one

3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one (PubChem CID 90914790) has the molecular formula C27H33N2O4+ and a molecular weight of 449.57 g/mol. Its IUPAC name is 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one.

Molecular Properties

Compound Name3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one
PubChem CID90914790
Molecular FormulaC27H33N2O4+
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Name3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one
SMILESCOc1cc(C=[N+]2C=C(O)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC
InChIInChI=1S/C27H32N2O4/c1-16-10-20-21(27(4,5)9-8-26(20,2)3)13-18(16)19-11-17(12-22(32-6)24(19)33-7)14-29-15-23(30)28-25(29)31/h10-15H,8-9H2,1-7H3,(H-,28,30,31)/p+1
InChIKeyRJXDKNQWVNPUAU-UHFFFAOYSA-O
XLogP5.54
TPSA70.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one?
The IUPAC name of 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one (CID 90914790) is 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one.
What is the SMILES notation for 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one?
The canonical SMILES for 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one is COc1cc(C=[N+]2C=C(O)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC.
What is the InChIKey of 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one?
The InChIKey is RJXDKNQWVNPUAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O4/c1-16-10-20-21(27(4,5)9-8-26(20,2)3)13-18(16)19-11-17(12-22(32-6)24(19)33-7)14-29-15-23(30)28-25(29)31/h10-15H,8-9H2,1-7H3,(H-,28,30,31)/p+1.
What are the key properties of 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one?
3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one has a molecular weight of 449.57 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-5-hydroxy-1H-imidazol-3-ium-2-one is sourced from PubChem (CID 90914790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).