acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol

C29H37Cl2N5O — CID 143380016

IUPACacetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol
SMILESC#C.C/C=N/C.C/C=N/Nc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nn1.CC.CC(C)=CO
InChIInChI=1S/C18H14Cl2N4.C4H8O.C3H7N.C2H6.C2H2/c1-2-21-22-17-11-15(12-7-9-13(19)10-8-12)18(24-23-17)14-5-3-4-6-16(14)20;1-4(2)3-5;1-3-4-2;2*1-2/h2-11H,1H3,(H,22,23);3,5H,1-2H3;3H,1-2H3;1-2H3;1-2H/b21-2+;;4-3+;;
InChIKeyNLJYPCZDAWCUCO-SRDPEXHISA-N
MW542.56 g/mol
LogP8.99
Rot. Bonds4

About acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol

acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol (PubChem CID 143380016) has the molecular formula C29H37Cl2N5O and a molecular weight of 542.56 g/mol. Its IUPAC name is acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol.

Molecular Properties

Compound Nameacetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol
PubChem CID143380016
Molecular FormulaC29H37Cl2N5O
Molecular Weight542.56 g/mol
Exact Mass541.24
IUPAC Nameacetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol
SMILESC#C.C/C=N/C.C/C=N/Nc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nn1.CC.CC(C)=CO
InChIInChI=1S/C18H14Cl2N4.C4H8O.C3H7N.C2H6.C2H2/c1-2-21-22-17-11-15(12-7-9-13(19)10-8-12)18(24-23-17)14-5-3-4-6-16(14)20;1-4(2)3-5;1-3-4-2;2*1-2/h2-11H,1H3,(H,22,23);3,5H,1-2H3;3H,1-2H3;1-2H3;1-2H/b21-2+;;4-3+;;
InChIKeyNLJYPCZDAWCUCO-SRDPEXHISA-N
XLogP8.99
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol?
The IUPAC name of acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol (CID 143380016) is acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol.
What is the SMILES notation for acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol?
The canonical SMILES for acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol is C#C.C/C=N/C.C/C=N/Nc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nn1.CC.CC(C)=CO.
What is the InChIKey of acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol?
The InChIKey is NLJYPCZDAWCUCO-SRDPEXHISA-N. The full InChI is InChI=1S/C18H14Cl2N4.C4H8O.C3H7N.C2H6.C2H2/c1-2-21-22-17-11-15(12-7-9-13(19)10-8-12)18(24-23-17)14-5-3-4-6-16(14)20;1-4(2)3-5;1-3-4-2;2*1-2/h2-11H,1H3,(H,22,23);3,5H,1-2H3;3H,1-2H3;1-2H3;1-2H/b21-2+;;4-3+;;.
What are the key properties of acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol?
acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol has a molecular weight of 542.56 g/mol, XLogP of 8.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(E)-ethylideneamino]pyridazin-3-amine;ethane;N-methylethanimine;2-methylprop-1-en-1-ol is sourced from PubChem (CID 143380016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).