[3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium

C26H36NO2+ — CID 118218039

About [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium

[3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium (PubChem CID 118218039) has the molecular formula C26H36NO2+ and a molecular weight of 394.58 g/mol. Its IUPAC name is [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium
• PubChem CID: 118218039
• Molecular Formula: C26H36NO2+
• Molecular Weight: 394.58 g/mol
• Exact Mass: 394.27
• IUPAC Name: [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium
• SMILES: C=C/C=C/C=C/C=C/C=C\OCC(C[N+](C)(C)C)OC(=C)/C=C/C=C/C=C/C=C
• InChI: InChI=1S/C26H36NO2/c1-7-9-11-13-15-16-18-20-22-28-24-26(23-27(4,5)6)29-25(3)21-19-17-14-12-10-8-2/h7-22,26H,1-3,23-24H2,4-6H3/q+1/b11-9+,12-10+,15-13+,17-14+,18-16+,21-19+,22-20-
• InChIKey: VXGGRSZOFANLLY-IIWHRLECSA-N
• XLogP: 5.83
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium?

The IUPAC name of [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium (CID 118218039) is [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium.

What is the SMILES notation for [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium?

The canonical SMILES for [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium is C=C/C=C/C=C/C=C/C=C\OCC(C[N+](C)(C)C)OC(=C)/C=C/C=C/C=C/C=C.

What is the InChIKey of [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium?

The InChIKey is VXGGRSZOFANLLY-IIWHRLECSA-N. The full InChI is InChI=1S/C26H36NO2/c1-7-9-11-13-15-16-18-20-22-28-24-26(23-27(4,5)6)29-25(3)21-19-17-14-12-10-8-2/h7-22,26H,1-3,23-24H2,4-6H3/q+1/b11-9+,12-10+,15-13+,17-14+,18-16+,21-19+,22-20-.

What are the key properties of [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium?

[3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium has a molecular weight of 394.58 g/mol, XLogP of 5.83, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1Z,3E,5E,7E)-deca-1,3,5,7,9-pentaenoxy]-2-[(3E,5E,7E)-deca-1,3,5,7,9-pentaen-2-yl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 118218039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).