(E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine

C18H21N7O — CID 10712908

IUPAC(E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine
SMILESc1ccc(/C(=N\OCCCCCCc2nn[nH]n2)c2cccnn2)cc1
InChIInChI=1S/C18H21N7O/c1(6-12-17-21-24-25-22-17)2-7-14-26-23-18(15-9-4-3-5-10-15)16-11-8-13-19-20-16/h3-5,8-11,13H,1-2,6-7,12,14H2,(H,21,22,24,25)/b23-18+
InChIKeyIQSURJACQNDAKT-PTGBLXJZSA-N
MW351.41 g/mol
LogP2.56
Rot. Bonds10

About (E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine

(E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine (PubChem CID 10712908) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine.

Molecular Properties

Compound Name(E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine
PubChem CID10712908
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine
SMILESc1ccc(/C(=N\OCCCCCCc2nn[nH]n2)c2cccnn2)cc1
InChIInChI=1S/C18H21N7O/c1(6-12-17-21-24-25-22-17)2-7-14-26-23-18(15-9-4-3-5-10-15)16-11-8-13-19-20-16/h3-5,8-11,13H,1-2,6-7,12,14H2,(H,21,22,24,25)/b23-18+
InChIKeyIQSURJACQNDAKT-PTGBLXJZSA-N
XLogP2.56
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine?
The IUPAC name of (E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine (CID 10712908) is (E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine.
What is the SMILES notation for (E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine?
The canonical SMILES for (E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine is c1ccc(/C(=N\OCCCCCCc2nn[nH]n2)c2cccnn2)cc1.
What is the InChIKey of (E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine?
The InChIKey is IQSURJACQNDAKT-PTGBLXJZSA-N. The full InChI is InChI=1S/C18H21N7O/c1(6-12-17-21-24-25-22-17)2-7-14-26-23-18(15-9-4-3-5-10-15)16-11-8-13-19-20-16/h3-5,8-11,13H,1-2,6-7,12,14H2,(H,21,22,24,25)/b23-18+.
What are the key properties of (E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine?
(E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine has a molecular weight of 351.41 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine is sourced from PubChem (CID 10712908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).