[7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium

C49H72N3+ — CID 164543988

About [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium

[7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium (PubChem CID 164543988) has the molecular formula C49H72N3+ and a molecular weight of 703.14 g/mol. Its IUPAC name is [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium
• PubChem CID: 164543988
• Molecular Formula: C49H72N3+
• Molecular Weight: 703.14 g/mol
• Exact Mass: 702.57
• IUPAC Name: [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium
• SMILES: C=C(c1ccccc1C1=C2C=CC(=[N+](CC)CC)C=C2Cc2cc(N(CC)CC)ccc21)N(C)CCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C49H72N3/c1-8-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-36-50(7)40(6)45-30-27-28-31-48(45)49-46-34-32-43(51(9-2)10-3)38-41(46)37-42-39-44(33-35-47(42)49)52(11-4)12-5/h19-20,27-28,30-35,38-39H,6,8-18,21-26,29,36-37H2,1-5,7H3/q+1/b20-19+
• InChIKey: NZPAQFBKMKIGMN-FMQUCBEESA-N
• XLogP: 12.82
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.14
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium?

The IUPAC name of [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium (CID 164543988) is [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium.

What is the SMILES notation for [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium?

The canonical SMILES for [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium is C=C(c1ccccc1C1=C2C=CC(=[N+](CC)CC)C=C2Cc2cc(N(CC)CC)ccc21)N(C)CCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium?

The InChIKey is NZPAQFBKMKIGMN-FMQUCBEESA-N. The full InChI is InChI=1S/C49H72N3/c1-8-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-36-50(7)40(6)45-30-27-28-31-48(45)49-46-34-32-43(51(9-2)10-3)38-41(46)37-42-39-44(33-35-47(42)49)52(11-4)12-5/h19-20,27-28,30-35,38-39H,6,8-18,21-26,29,36-37H2,1-5,7H3/q+1/b20-19+.

What are the key properties of [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium?

[7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium has a molecular weight of 703.14 g/mol, XLogP of 12.82, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(diethylamino)-10-[2-[1-[methyl-[(E)-octadec-9-enyl]amino]ethenyl]phenyl]-9H-anthracen-2-ylidene]-diethylazanium is sourced from PubChem (CID 164543988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).