2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium

C37H53N2O2+ — CID 88602810

About 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium

2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium (PubChem CID 88602810) has the molecular formula C37H53N2O2+ and a molecular weight of 557.84 g/mol. Its IUPAC name is 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium
• PubChem CID: 88602810
• Molecular Formula: C37H53N2O2+
• Molecular Weight: 557.84 g/mol
• Exact Mass: 557.41
• IUPAC Name: 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium
• SMILES: CCCCCCCCCCCCCCCCCCCC[n+]1c(C=CC=C2Nc3ccccc3O2)oc2ccccc21
• InChI: InChI=1S/C37H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-39-33-26-20-22-28-35(33)41-37(39)30-24-29-36-38-32-25-19-21-27-34(32)40-36/h19-22,24-30H,2-18,23,31H2,1H3/p+1
• InChIKey: CJNFCTJCQXXFJY-UHFFFAOYSA-O
• XLogP: 11.12
• TPSA: 38.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.84
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium?

The IUPAC name of 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium (CID 88602810) is 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium.

What is the SMILES notation for 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium?

The canonical SMILES for 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium is CCCCCCCCCCCCCCCCCCCC[n+]1c(C=CC=C2Nc3ccccc3O2)oc2ccccc21.

What is the InChIKey of 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium?

The InChIKey is CJNFCTJCQXXFJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-39-33-26-20-22-28-35(33)41-37(39)30-24-29-36-38-32-25-19-21-27-34(32)40-36/h19-22,24-30H,2-18,23,31H2,1H3/p+1.

What are the key properties of 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium?

2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium has a molecular weight of 557.84 g/mol, XLogP of 11.12, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3H-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-icosyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 88602810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).