4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline

C68H94N4+2 — CID 58664873

About 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline

4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline (PubChem CID 58664873) has the molecular formula C68H94N4+2 and a molecular weight of 967.53 g/mol. Its IUPAC name is 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline
• PubChem CID: 58664873
• Molecular Formula: C68H94N4+2
• Molecular Weight: 967.53 g/mol
• Exact Mass: 966.75
• IUPAC Name: 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline
• SMILES: CCCCCCN(CCCCCC)c1ccc(/C=C/C2=[N+](C(CCC)[N+]3=C(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)C(C)(C)c4c3ccc3ccccc43)c3ccccc3C2(C)C)cc1
• InChI: InChI=1S/C68H94N4/c1-10-15-19-27-50-69(51-28-20-16-11-2)57-43-36-54(37-44-57)40-48-63-67(6,7)60-34-25-26-35-61(60)71(63)65(31-14-5)72-62-47-42-56-32-23-24-33-59(56)66(62)68(8,9)64(72)49-41-55-38-45-58(46-39-55)70(52-29-21-17-12-3)53-30-22-18-13-4/h23-26,32-49,65H,10-22,27-31,50-53H2,1-9H3/q+2
• InChIKey: HOWZPOXYQNXMKI-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.53
LogP ≤ 5	18.78
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline?

The IUPAC name of 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline (CID 58664873) is 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline.

What is the SMILES notation for 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline?

The canonical SMILES for 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline is CCCCCCN(CCCCCC)c1ccc(/C=C/C2=[N+](C(CCC)[N+]3=C(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)C(C)(C)c4c3ccc3ccccc43)c3ccccc3C2(C)C)cc1.

What is the InChIKey of 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline?

The InChIKey is HOWZPOXYQNXMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H94N4/c1-10-15-19-27-50-69(51-28-20-16-11-2)57-43-36-54(37-44-57)40-48-63-67(6,7)60-34-25-26-35-61(60)71(63)65(31-14-5)72-62-47-42-56-32-23-24-33-59(56)66(62)68(8,9)64(72)49-41-55-38-45-58(46-39-55)70(52-29-21-17-12-3)53-30-22-18-13-4/h23-26,32-49,65H,10-22,27-31,50-53H2,1-9H3/q+2.

What are the key properties of 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline?

4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline has a molecular weight of 967.53 g/mol, XLogP of 18.78, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[1-[1-[2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-dihexylaniline is sourced from PubChem (CID 58664873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).