(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane

C26H49N3 — CID 166548844

IUPAC(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane
SMILESC/C=c1\c(C)nnc(C)\c1=C\C(=C\CC)NC.CCC.CCCCCC(C)CC
InChIInChI=1S/C14H21N3.C9H20.C3H8/c1-6-8-12(15-5)9-14-11(4)17-16-10(3)13(14)7-2;1-4-6-7-8-9(3)5-2;1-3-2/h7-9,15H,6H2,1-5H3;9H,4-8H2,1-3H3;3H2,1-2H3/b12-8-,13-7+,14-9-;;
InChIKeyPAVUQOBPLBRFHS-OSNMDCTASA-N
MW403.70 g/mol
LogP6.22
Rot. Bonds8

About (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane

(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane (PubChem CID 166548844) has the molecular formula C26H49N3 and a molecular weight of 403.70 g/mol. Its IUPAC name is (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane.

Molecular Properties

Compound Name(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane
PubChem CID166548844
Molecular FormulaC26H49N3
Molecular Weight403.70 g/mol
Exact Mass403.39
IUPAC Name(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane
SMILESC/C=c1\c(C)nnc(C)\c1=C\C(=C\CC)NC.CCC.CCCCCC(C)CC
InChIInChI=1S/C14H21N3.C9H20.C3H8/c1-6-8-12(15-5)9-14-11(4)17-16-10(3)13(14)7-2;1-4-6-7-8-9(3)5-2;1-3-2/h7-9,15H,6H2,1-5H3;9H,4-8H2,1-3H3;3H2,1-2H3/b12-8-,13-7+,14-9-;;
InChIKeyPAVUQOBPLBRFHS-OSNMDCTASA-N
XLogP6.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane?
The IUPAC name of (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane (CID 166548844) is (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane.
What is the SMILES notation for (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane?
The canonical SMILES for (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane is C/C=c1\c(C)nnc(C)\c1=C\C(=C\CC)NC.CCC.CCCCCC(C)CC.
What is the InChIKey of (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane?
The InChIKey is PAVUQOBPLBRFHS-OSNMDCTASA-N. The full InChI is InChI=1S/C14H21N3.C9H20.C3H8/c1-6-8-12(15-5)9-14-11(4)17-16-10(3)13(14)7-2;1-4-6-7-8-9(3)5-2;1-3-2/h7-9,15H,6H2,1-5H3;9H,4-8H2,1-3H3;3H2,1-2H3/b12-8-,13-7+,14-9-;;.
What are the key properties of (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane?
(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane has a molecular weight of 403.70 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;3-methyloctane;propane is sourced from PubChem (CID 166548844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).