oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate

C45H45N2O8+ — CID 54493767

IUPACoxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate
SMILESO=C(CCCN1C(=CC=CC=CC=Cc2oc3c4ccccc4ccc3[n+]2CCCC(=O)OC2CCCO2)Oc2c1ccc1ccccc21)OC1CCCO1
InChIInChI=1S/C45H45N2O8/c48-40(54-42-22-12-30-50-42)20-10-28-46-36-26-24-32-14-6-8-16-34(32)44(36)52-38(46)18-4-2-1-3-5-19-39-47(29-11-21-41(49)55-43-23-13-31-51-43)37-27-25-33-15-7-9-17-35(33)45(37)53-39/h1-9,14-19,24-27,42-43H,10-13,20-23,28-31H2/q+1
InChIKeyZXRMISDQJFEFRR-UHFFFAOYSA-N
MW741.86 g/mol
LogP8.81
Rot. Bonds14

About oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate

oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate (PubChem CID 54493767) has the molecular formula C45H45N2O8+ and a molecular weight of 741.86 g/mol. Its IUPAC name is oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate.

Molecular Properties

Compound Nameoxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate
PubChem CID54493767
Molecular FormulaC45H45N2O8+
Molecular Weight741.86 g/mol
Exact Mass741.32
IUPAC Nameoxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate
SMILESO=C(CCCN1C(=CC=CC=CC=Cc2oc3c4ccccc4ccc3[n+]2CCCC(=O)OC2CCCO2)Oc2c1ccc1ccccc21)OC1CCCO1
InChIInChI=1S/C45H45N2O8/c48-40(54-42-22-12-30-50-42)20-10-28-46-36-26-24-32-14-6-8-16-34(32)44(36)52-38(46)18-4-2-1-3-5-19-39-47(29-11-21-41(49)55-43-23-13-31-51-43)37-27-25-33-15-7-9-17-35(33)45(37)53-39/h1-9,14-19,24-27,42-43H,10-13,20-23,28-31H2/q+1
InChIKeyZXRMISDQJFEFRR-UHFFFAOYSA-N
XLogP8.81
TPSA100.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate?
The IUPAC name of oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate (CID 54493767) is oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate.
What is the SMILES notation for oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate?
The canonical SMILES for oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate is O=C(CCCN1C(=CC=CC=CC=Cc2oc3c4ccccc4ccc3[n+]2CCCC(=O)OC2CCCO2)Oc2c1ccc1ccccc21)OC1CCCO1.
What is the InChIKey of oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate?
The InChIKey is ZXRMISDQJFEFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N2O8/c48-40(54-42-22-12-30-50-42)20-10-28-46-36-26-24-32-14-6-8-16-34(32)44(36)52-38(46)18-4-2-1-3-5-19-39-47(29-11-21-41(49)55-43-23-13-31-51-43)37-27-25-33-15-7-9-17-35(33)45(37)53-39/h1-9,14-19,24-27,42-43H,10-13,20-23,28-31H2/q+1.
What are the key properties of oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate?
oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate has a molecular weight of 741.86 g/mol, XLogP of 8.81, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 4-[2-[7-[3-[4-oxo-4-(oxolan-2-yloxy)butyl]benzo[g][1,3]benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[g][1,3]benzoxazol-3-yl]butanoate is sourced from PubChem (CID 54493767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).