trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium

C29H41N4O2+3 — CID 71484020

About trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium

trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium (PubChem CID 71484020) has the molecular formula C29H41N4O2+3 and a molecular weight of 477.67 g/mol. Its IUPAC name is trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium
• PubChem CID: 71484020
• Molecular Formula: C29H41N4O2+3
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.32
• IUPAC Name: trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium
• SMILES: C[N+](C)(C)CCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCC[N+](C)(C)C)Oc2ccccc21
• InChI: InChI=1S/C29H41N4O2/c1-32(2,3)22-12-20-30-24-14-7-9-16-26(24)34-28(30)18-11-19-29-31(21-13-23-33(4,5)6)25-15-8-10-17-27(25)35-29/h7-11,14-19H,12-13,20-23H2,1-6H3/q+3
• InChIKey: PHGZYOHDAUKDIJ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium?

The IUPAC name of trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium (CID 71484020) is trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium.

What is the SMILES notation for trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium?

The canonical SMILES for trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium is C[N+](C)(C)CCCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCC[N+](C)(C)C)Oc2ccccc21.

What is the InChIKey of trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium?

The InChIKey is PHGZYOHDAUKDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N4O2/c1-32(2,3)22-12-20-30-24-14-7-9-16-26(24)34-28(30)18-11-19-29-31(21-13-23-33(4,5)6)25-15-8-10-17-27(25)35-29/h7-11,14-19H,12-13,20-23H2,1-6H3/q+3.

What are the key properties of trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium?

trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium has a molecular weight of 477.67 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium is sourced from PubChem (CID 71484020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).