1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid

C19H27N3O3 — CID 70463760

IUPAC1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid
SMILESCC(C)Cc1ccc(C(=Cn2ccnc2)C(C)(C)C)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H26N2.HNO3/c1-15(2)12-16-6-8-17(9-7-16)18(19(3,4)5)13-21-11-10-20-14-21;2-1(3)4/h6-11,13-15H,12H2,1-5H3;(H,2,3,4)
InChIKeyUYGINSDVRHZJTL-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.78
Rot. Bonds4

About 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid

1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid (PubChem CID 70463760) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid
PubChem CID70463760
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid
SMILESCC(C)Cc1ccc(C(=Cn2ccnc2)C(C)(C)C)cc1.O=[N+]([O-])O
InChIInChI=1S/C19H26N2.HNO3/c1-15(2)12-16-6-8-17(9-7-16)18(19(3,4)5)13-21-11-10-20-14-21;2-1(3)4/h6-11,13-15H,12H2,1-5H3;(H,2,3,4)
InChIKeyUYGINSDVRHZJTL-UHFFFAOYSA-N
XLogP4.78
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid?
The IUPAC name of 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid (CID 70463760) is 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid.
What is the SMILES notation for 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid?
The canonical SMILES for 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid is CC(C)Cc1ccc(C(=Cn2ccnc2)C(C)(C)C)cc1.O=[N+]([O-])O.
What is the InChIKey of 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid?
The InChIKey is UYGINSDVRHZJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2.HNO3/c1-15(2)12-16-6-8-17(9-7-16)18(19(3,4)5)13-21-11-10-20-14-21;2-1(3)4/h6-11,13-15H,12H2,1-5H3;(H,2,3,4).
What are the key properties of 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid?
1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid has a molecular weight of 345.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[4-(2-methylpropyl)phenyl]but-1-enyl]imidazole;nitric acid is sourced from PubChem (CID 70463760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).