3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium

C16H24N2O2 — CID 19432366

IUPAC3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium
SMILESCCCC/C(=C/[N+]([O-])=N/C(C)C(C)O)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-4-5-9-16(15-10-7-6-8-11-15)12-18(20)17-13(2)14(3)19/h6-8,10-14,19H,4-5,9H2,1-3H3/b16-12-,18-17-
InChIKeyGORFSWSAESUQJT-QJTWALEKSA-N
MW276.38 g/mol
LogP3.95
Rot. Bonds7

About 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium

3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium (PubChem CID 19432366) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium.

Molecular Properties

Compound Name3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium
PubChem CID19432366
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium
SMILESCCCC/C(=C/[N+]([O-])=N/C(C)C(C)O)c1ccccc1
InChIInChI=1S/C16H24N2O2/c1-4-5-9-16(15-10-7-6-8-11-15)12-18(20)17-13(2)14(3)19/h6-8,10-14,19H,4-5,9H2,1-3H3/b16-12-,18-17-
InChIKeyGORFSWSAESUQJT-QJTWALEKSA-N
XLogP3.95
TPSA58.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium?
The IUPAC name of 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium (CID 19432366) is 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium.
What is the SMILES notation for 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium?
The canonical SMILES for 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium is CCCC/C(=C/[N+]([O-])=N/C(C)C(C)O)c1ccccc1.
What is the InChIKey of 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium?
The InChIKey is GORFSWSAESUQJT-QJTWALEKSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-5-9-16(15-10-7-6-8-11-15)12-18(20)17-13(2)14(3)19/h6-8,10-14,19H,4-5,9H2,1-3H3/b16-12-,18-17-.
What are the key properties of 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium?
3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium has a molecular weight of 276.38 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-ylimino-oxido-[(Z)-2-phenylhex-1-enyl]azanium is sourced from PubChem (CID 19432366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).