(15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene

C₁₂H₂₄NO₄+ — CID 59920285

About (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene

(15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene (PubChem CID 59920285) has the molecular formula C₁₂H₂₄NO₄+ and a molecular weight of 246.33 g/mol. Its IUPAC name is (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene.

Molecular Properties

• Compound Name: (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene
• PubChem CID: 59920285
• Molecular Formula: C₁₂H₂₄NO₄+
• Molecular Weight: 246.33 g/mol
• Exact Mass: 246.17
• IUPAC Name: (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene
• SMILES: C1=C\COCCOCC[NH2+]CCOCCOC/1
• InChI: InChI=1S/C12H23NO4/c1-2-6-15-10-12-17-8-4-13-3-7-16-11-9-14-5-1/h1-2,13H,3-12H2/p+1/b2-1-
• InChIKey: MXBOFNAJEHTBGJ-UPHRSURJSA-O
• XLogP: -0.81
• TPSA: 53.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.33
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene?

The IUPAC name of (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene (CID 59920285) is (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene.

What is the SMILES notation for (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene?

The canonical SMILES for (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene is C1=C\COCCOCC[NH2+]CCOCCOC/1.

What is the InChIKey of (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene?

The InChIKey is MXBOFNAJEHTBGJ-UPHRSURJSA-O. The full InChI is InChI=1S/C12H23NO4/c1-2-6-15-10-12-17-8-4-13-3-7-16-11-9-14-5-1/h1-2,13H,3-12H2/p+1/b2-1-.

What are the key properties of (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene?

(15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene has a molecular weight of 246.33 g/mol, XLogP of -0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15Z)-1,4,10,13-tetraoxa-7-azoniacycloheptadec-15-ene is sourced from PubChem (CID 59920285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59920285 — identifiers, structure, computed properties (public domain)

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