6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium

C45H55N3+2 — CID 176763228

About 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium

6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium (PubChem CID 176763228) has the molecular formula C45H55N3+2 and a molecular weight of 637.96 g/mol. Its IUPAC name is 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium.

Molecular Properties

• Compound Name: 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium
• PubChem CID: 176763228
• Molecular Formula: C45H55N3+2
• Molecular Weight: 637.96 g/mol
• Exact Mass: 637.44
• IUPAC Name: 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium
• SMILES: C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C45H55N3/c1-44(2)40(46(5)38-30-28-34-22-16-18-24-36(34)42(38)44)26-14-10-9-11-15-27-41-45(3,4)43-37-25-19-17-23-35(37)29-31-39(43)47(41)32-20-12-13-21-33-48(6,7)8/h9-11,14-19,22-31H,12-13,20-21,32-33H2,1-8H3/q+2
• InChIKey: RGOKDSHXIOYNCK-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.96
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium?

The IUPAC name of 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium (CID 176763228) is 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium.

What is the SMILES notation for 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium?

The canonical SMILES for 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium is C[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium?

The InChIKey is RGOKDSHXIOYNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N3/c1-44(2)40(46(5)38-30-28-34-22-16-18-24-36(34)42(38)44)26-14-10-9-11-15-27-41-45(3,4)43-37-25-19-17-23-35(37)29-31-39(43)47(41)32-20-12-13-21-33-48(6,7)8/h9-11,14-19,22-31H,12-13,20-21,32-33H2,1-8H3/q+2.

What are the key properties of 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium?

6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium has a molecular weight of 637.96 g/mol, XLogP of 10.62, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-1,1-dimethyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexyl-trimethylazanium is sourced from PubChem (CID 176763228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).