3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol

C22H31N3O2 — CID 163901383

IUPAC3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol
SMILESCC(/C=C\C=C\C=C/C=C/NCC(O)C(C)C)=C\[C@H](C)Oc1cccnn1
InChIInChI=1S/C22H31N3O2/c1-18(2)21(26)17-23-14-10-8-6-5-7-9-12-19(3)16-20(4)27-22-13-11-15-24-25-22/h5-16,18,20-21,23,26H,17H2,1-4H3/b7-5+,8-6-,12-9-,14-10+,19-16+/t20-,21?/m0/s1
InChIKeyQKDZGUZYWOKUNO-BCXVKMPESA-N
MW369.51 g/mol
LogP3.98
Rot. Bonds11

About 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol

3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol (PubChem CID 163901383) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol
PubChem CID163901383
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol
SMILESCC(/C=C\C=C\C=C/C=C/NCC(O)C(C)C)=C\[C@H](C)Oc1cccnn1
InChIInChI=1S/C22H31N3O2/c1-18(2)21(26)17-23-14-10-8-6-5-7-9-12-19(3)16-20(4)27-22-13-11-15-24-25-22/h5-16,18,20-21,23,26H,17H2,1-4H3/b7-5+,8-6-,12-9-,14-10+,19-16+/t20-,21?/m0/s1
InChIKeyQKDZGUZYWOKUNO-BCXVKMPESA-N
XLogP3.98
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol?
The IUPAC name of 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol (CID 163901383) is 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol.
What is the SMILES notation for 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol?
The canonical SMILES for 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol is CC(/C=C\C=C\C=C/C=C/NCC(O)C(C)C)=C\[C@H](C)Oc1cccnn1.
What is the InChIKey of 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol?
The InChIKey is QKDZGUZYWOKUNO-BCXVKMPESA-N. The full InChI is InChI=1S/C22H31N3O2/c1-18(2)21(26)17-23-14-10-8-6-5-7-9-12-19(3)16-20(4)27-22-13-11-15-24-25-22/h5-16,18,20-21,23,26H,17H2,1-4H3/b7-5+,8-6-,12-9-,14-10+,19-16+/t20-,21?/m0/s1.
What are the key properties of 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol?
3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol has a molecular weight of 369.51 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[(1E,3Z,5E,7Z,9E,11S)-9-methyl-11-pyridazin-3-yloxydodeca-1,3,5,7,9-pentaenyl]amino]butan-2-ol is sourced from PubChem (CID 163901383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).