(3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde

C38H50N4O11 — CID 172923163

About (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde

(3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde (PubChem CID 172923163) has the molecular formula C38H50N4O11 and a molecular weight of 738.84 g/mol. Its IUPAC name is (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde.

Molecular Properties

• Compound Name: (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde
• PubChem CID: 172923163
• Molecular Formula: C38H50N4O11
• Molecular Weight: 738.84 g/mol
• Exact Mass: 738.35
• IUPAC Name: (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde
• SMILES: CC(=O)/C(C)=N/OCCCCCCO/N=C/c1cc(C=O)cc(C=O)c1.CC(=O)/C(C)=N/OCCCCCCON.O=Cc1cc(C=O)cc(C=O)c1
• InChI: InChI=1S/C19H24N2O5.C10H20N2O3.C9H6O3/c1-15(16(2)24)21-26-8-6-4-3-5-7-25-20-12-17-9-18(13-22)11-19(10-17)14-23;1-9(10(2)13)12-15-8-6-4-3-5-7-14-11;10-4-7-1-8(5-11)3-9(2-7)6-12/h9-14H,3-8H2,1-2H3;3-8,11H2,1-2H3;1-6H/b20-12+,21-15+;12-9+
• InChIKey: VRBGXVFNJPPXBW-FLPLRFEGSA-N
• XLogP: 5.75
• TPSA: 219.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.84
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde?

The IUPAC name of (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde (CID 172923163) is (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde.

What is the SMILES notation for (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde?

The canonical SMILES for (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde is CC(=O)/C(C)=N/OCCCCCCO/N=C/c1cc(C=O)cc(C=O)c1.CC(=O)/C(C)=N/OCCCCCCON.O=Cc1cc(C=O)cc(C=O)c1.

What is the InChIKey of (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde?

The InChIKey is VRBGXVFNJPPXBW-FLPLRFEGSA-N. The full InChI is InChI=1S/C19H24N2O5.C10H20N2O3.C9H6O3/c1-15(16(2)24)21-26-8-6-4-3-5-7-25-20-12-17-9-18(13-22)11-19(10-17)14-23;1-9(10(2)13)12-15-8-6-4-3-5-7-14-11;10-4-7-1-8(5-11)3-9(2-7)6-12/h9-14H,3-8H2,1-2H3;3-8,11H2,1-2H3;1-6H/b20-12+,21-15+;12-9+;.

What are the key properties of (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde?

(3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde has a molecular weight of 738.84 g/mol, XLogP of 5.75, 25 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 172923163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).