[(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium

C7H14NO+ — CID 102162629

IUPAC[(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium
SMILESC/C=C/[C@H]([OH2+])C/N=C/C
InChIInChI=1S/C7H13NO/c1-3-5-7(9)6-8-4-2/h3-5,7,9H,6H2,1-2H3/p+1/b5-3+,8-4+/t7-/m0/s1
InChIKeyQSVSJQQLUHWLLW-FIJRPWNUSA-O
MW128.19 g/mol
LogP0.75
Rot. Bonds3

About [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium

[(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium (PubChem CID 102162629) has the molecular formula C7H14NO+ and a molecular weight of 128.19 g/mol. Its IUPAC name is [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium.

Molecular Properties

Compound Name[(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium
PubChem CID102162629
Molecular FormulaC7H14NO+
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Name[(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium
SMILESC/C=C/[C@H]([OH2+])C/N=C/C
InChIInChI=1S/C7H13NO/c1-3-5-7(9)6-8-4-2/h3-5,7,9H,6H2,1-2H3/p+1/b5-3+,8-4+/t7-/m0/s1
InChIKeyQSVSJQQLUHWLLW-FIJRPWNUSA-O
XLogP0.75
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium?
The IUPAC name of [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium (CID 102162629) is [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium.
What is the SMILES notation for [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium?
The canonical SMILES for [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium is C/C=C/[C@H]([OH2+])C/N=C/C.
What is the InChIKey of [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium?
The InChIKey is QSVSJQQLUHWLLW-FIJRPWNUSA-O. The full InChI is InChI=1S/C7H13NO/c1-3-5-7(9)6-8-4-2/h3-5,7,9H,6H2,1-2H3/p+1/b5-3+,8-4+/t7-/m0/s1.
What are the key properties of [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium?
[(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium has a molecular weight of 128.19 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-1-(ethylideneamino)pent-3-en-2-yl]oxidanium is sourced from PubChem (CID 102162629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).