oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate

C56H64ClN2O6+ — CID 54556532

About oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate

oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate (PubChem CID 54556532) has the molecular formula C56H64ClN2O6+ and a molecular weight of 896.59 g/mol. Its IUPAC name is oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate.

Molecular Properties

• Compound Name: oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate
• PubChem CID: 54556532
• Molecular Formula: C56H64ClN2O6+
• Molecular Weight: 896.59 g/mol
• Exact Mass: 895.44
• IUPAC Name: oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCC(=O)OC4CCCCO4)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCC(=O)OC2CCCCO2)c2ccc3ccccc3c21
• InChI: InChI=1S/C56H64ClN2O6/c1-55(2)46(58(34-14-22-48(60)64-50-24-9-11-36-62-50)44-30-26-38-16-5-7-20-42(38)52(44)55)32-28-40-18-13-19-41(54(40)57)29-33-47-56(3,4)53-43-21-8-6-17-39(43)27-31-45(53)59(47)35-15-23-49(61)65-51-25-10-12-37-63-51/h5-8,16-17,20-21,26-33,50-51H,9-15,18-19,22-25,34-37H2,1-4H3/q+1
• InChIKey: CPQCUWOIRHMFFR-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 77.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.59
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate?

The IUPAC name of oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate (CID 54556532) is oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate.

What is the SMILES notation for oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate?

The canonical SMILES for oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCC(=O)OC4CCCCO4)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCC(=O)OC2CCCCO2)c2ccc3ccccc3c21.

What is the InChIKey of oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate?

The InChIKey is CPQCUWOIRHMFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64ClN2O6/c1-55(2)46(58(34-14-22-48(60)64-50-24-9-11-36-62-50)44-30-26-38-16-5-7-20-42(38)52(44)55)32-28-40-18-13-19-41(54(40)57)29-33-47-56(3,4)53-43-21-8-6-17-39(43)27-31-45(53)59(47)35-15-23-49(61)65-51-25-10-12-37-63-51/h5-8,16-17,20-21,26-33,50-51H,9-15,18-19,22-25,34-37H2,1-4H3/q+1.

What are the key properties of oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate?

oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate has a molecular weight of 896.59 g/mol, XLogP of 12.91, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-2-yl 4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-[4-(oxan-2-yloxy)-4-oxobutyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoate is sourced from PubChem (CID 54556532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).