3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole

C37H37N4O2+3 — CID 148649106

About 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole

3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole (PubChem CID 148649106) has the molecular formula C37H37N4O2+3 and a molecular weight of 569.73 g/mol. Its IUPAC name is 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole
• PubChem CID: 148649106
• Molecular Formula: C37H37N4O2+3
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.29
• IUPAC Name: 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole
• SMILES: C(=CC=Cc1oc2ccccc2[n+]1CCC[n+]1ccccc1)C=CC=C1Oc2ccccc2N1CCC[n+]1ccccc1
• InChI: InChI=1S/C37H37N4O2/c1(2-6-22-36-40(32-18-8-10-20-34(32)42-36)30-16-28-38-24-12-4-13-25-38)3-7-23-37-41(33-19-9-11-21-35(33)43-37)31-17-29-39-26-14-5-15-27-39/h1-15,18-27H,16-17,28-31H2/q+3
• InChIKey: NLOMFHTYHGZUPN-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 37.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole?

The IUPAC name of 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole (CID 148649106) is 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole.

What is the SMILES notation for 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole?

The canonical SMILES for 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole is C(=CC=Cc1oc2ccccc2[n+]1CCC[n+]1ccccc1)C=CC=C1Oc2ccccc2N1CCC[n+]1ccccc1.

What is the InChIKey of 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole?

The InChIKey is NLOMFHTYHGZUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N4O2/c1(2-6-22-36-40(32-18-8-10-20-34(32)42-36)30-16-28-38-24-12-4-13-25-38)3-7-23-37-41(33-19-9-11-21-35(33)43-37)31-17-29-39-26-14-5-15-27-39/h1-15,18-27H,16-17,28-31H2/q+3.

What are the key properties of 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole?

3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole has a molecular weight of 569.73 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole is sourced from PubChem (CID 148649106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).