8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one

C44H51N2O+ — CID 164708334

About 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one

8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one (PubChem CID 164708334) has the molecular formula C44H51N2O+ and a molecular weight of 623.91 g/mol. Its IUPAC name is 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one.

Molecular Properties

• Compound Name: 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one
• PubChem CID: 164708334
• Molecular Formula: C44H51N2O+
• Molecular Weight: 623.91 g/mol
• Exact Mass: 623.40
• IUPAC Name: 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)C(C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C44H51N2O/c1-42(2,3)39(47)25-13-10-18-30-46-36-29-27-32-20-15-17-22-34(32)41(36)44(6,7)38(46)24-12-9-11-23-37-43(4,5)40-33-21-16-14-19-31(33)26-28-35(40)45(37)8/h9,11-12,14-17,19-24,26-29H,10,13,18,25,30H2,1-8H3/q+1
• InChIKey: SDZHKLIUJDICHZ-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 23.32 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.91
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one?

The IUPAC name of 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one (CID 164708334) is 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one.

What is the SMILES notation for 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one?

The canonical SMILES for 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)C(C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one?

The InChIKey is SDZHKLIUJDICHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N2O/c1-42(2,3)39(47)25-13-10-18-30-46-36-29-27-32-20-15-17-22-34(32)41(36)44(6,7)38(46)24-12-9-11-23-37-43(4,5)40-33-21-16-14-19-31(33)26-28-35(40)45(37)8/h9,11-12,14-17,19-24,26-29H,10,13,18,25,30H2,1-8H3/q+1.

What are the key properties of 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one?

8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one has a molecular weight of 623.91 g/mol, XLogP of 10.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2E)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-2,2-dimethyloctan-3-one is sourced from PubChem (CID 164708334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).