1-(2-chloro-2-phenyloctyl)imidazole;nitric acid

C17H24ClN3O3 — CID 23723125

IUPAC1-(2-chloro-2-phenyloctyl)imidazole;nitric acid
SMILESCCCCCCC(Cl)(Cn1ccnc1)c1ccccc1.O=[N+]([O-])O
InChIInChI=1S/C17H23ClN2.HNO3/c1-2-3-4-8-11-17(18,14-20-13-12-19-15-20)16-9-6-5-7-10-16;2-1(3)4/h5-7,9-10,12-13,15H,2-4,8,11,14H2,1H3;(H,2,3,4)
InChIKeyJAPJEKLDUNGDQA-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.64
Rot. Bonds8

About 1-(2-chloro-2-phenyloctyl)imidazole;nitric acid

1-(2-chloro-2-phenyloctyl)imidazole;nitric acid (PubChem CID 23723125) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-(2-chloro-2-phenyloctyl)imidazole;nitric acid.

Molecular Properties

Compound Name1-(2-chloro-2-phenyloctyl)imidazole;nitric acid
PubChem CID23723125
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name1-(2-chloro-2-phenyloctyl)imidazole;nitric acid
SMILESCCCCCCC(Cl)(Cn1ccnc1)c1ccccc1.O=[N+]([O-])O
InChIInChI=1S/C17H23ClN2.HNO3/c1-2-3-4-8-11-17(18,14-20-13-12-19-15-20)16-9-6-5-7-10-16;2-1(3)4/h5-7,9-10,12-13,15H,2-4,8,11,14H2,1H3;(H,2,3,4)
InChIKeyJAPJEKLDUNGDQA-UHFFFAOYSA-N
XLogP4.64
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2-chloro-2-phenyloctyl)imidazole;nitric acid?
The IUPAC name of 1-(2-chloro-2-phenyloctyl)imidazole;nitric acid (CID 23723125) is 1-(2-chloro-2-phenyloctyl)imidazole;nitric acid.
What is the SMILES notation for 1-(2-chloro-2-phenyloctyl)imidazole;nitric acid?
The canonical SMILES for 1-(2-chloro-2-phenyloctyl)imidazole;nitric acid is CCCCCCC(Cl)(Cn1ccnc1)c1ccccc1.O=[N+]([O-])O.
What is the InChIKey of 1-(2-chloro-2-phenyloctyl)imidazole;nitric acid?
The InChIKey is JAPJEKLDUNGDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2.HNO3/c1-2-3-4-8-11-17(18,14-20-13-12-19-15-20)16-9-6-5-7-10-16;2-1(3)4/h5-7,9-10,12-13,15H,2-4,8,11,14H2,1H3;(H,2,3,4).
What are the key properties of 1-(2-chloro-2-phenyloctyl)imidazole;nitric acid?
1-(2-chloro-2-phenyloctyl)imidazole;nitric acid has a molecular weight of 353.85 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenyloctyl)imidazole;nitric acid is sourced from PubChem (CID 23723125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).