(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid

C20H20ClN3O5 — CID 71608179

IUPAC(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid
SMILESClCCCO/N=C(/Cn1ccnc1)c1ccc2ccccc2c1.O=C(O)C(=O)O
InChIInChI=1S/C18H18ClN3O.C2H2O4/c19-8-3-11-23-21-18(13-22-10-9-20-14-22)17-7-6-15-4-1-2-5-16(15)12-17;3-1(4)2(5)6/h1-2,4-7,9-10,12,14H,3,8,11,13H2;(H,3,4)(H,5,6)/b21-18-;
InChIKeyHDBQVPQUZIPSSG-WIPIHYDQSA-N
MW417.85 g/mol
LogP3.24
Rot. Bonds7

About (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid

(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid (PubChem CID 71608179) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid.

Molecular Properties

Compound Name(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid
PubChem CID71608179
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid
SMILESClCCCO/N=C(/Cn1ccnc1)c1ccc2ccccc2c1.O=C(O)C(=O)O
InChIInChI=1S/C18H18ClN3O.C2H2O4/c19-8-3-11-23-21-18(13-22-10-9-20-14-22)17-7-6-15-4-1-2-5-16(15)12-17;3-1(4)2(5)6/h1-2,4-7,9-10,12,14H,3,8,11,13H2;(H,3,4)(H,5,6)/b21-18-;
InChIKeyHDBQVPQUZIPSSG-WIPIHYDQSA-N
XLogP3.24
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid?
The IUPAC name of (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid (CID 71608179) is (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid.
What is the SMILES notation for (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid?
The canonical SMILES for (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid is ClCCCO/N=C(/Cn1ccnc1)c1ccc2ccccc2c1.O=C(O)C(=O)O.
What is the InChIKey of (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid?
The InChIKey is HDBQVPQUZIPSSG-WIPIHYDQSA-N. The full InChI is InChI=1S/C18H18ClN3O.C2H2O4/c19-8-3-11-23-21-18(13-22-10-9-20-14-22)17-7-6-15-4-1-2-5-16(15)12-17;3-1(4)2(5)6/h1-2,4-7,9-10,12,14H,3,8,11,13H2;(H,3,4)(H,5,6)/b21-18-;.
What are the key properties of (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid?
(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid has a molecular weight of 417.85 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid is sourced from PubChem (CID 71608179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).