(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane

C43H53N2+ — CID 171840911

About (2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane

(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane (PubChem CID 171840911) has the molecular formula C43H53N2+ and a molecular weight of 597.91 g/mol. Its IUPAC name is (2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane.

Molecular Properties

• Compound Name: (2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
• PubChem CID: 171840911
• Molecular Formula: C43H53N2+
• Molecular Weight: 597.91 g/mol
• Exact Mass: 597.42
• IUPAC Name: (2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
• SMILES: CC.CC.CCCN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C39H41N2.2C2H6/c1-7-27-41-33-26-24-29-18-14-16-20-31(29)37(33)39(4,5)35(41)22-12-10-8-9-11-21-34-38(2,3)36-30-19-15-13-17-28(30)23-25-32(36)40(34)6;2*1-2/h8-26H,7,27H2,1-6H3;2*1-2H3/q+1
• InChIKey: ZVBWWCWTTXOGRF-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.91
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane (CID 171840911) is (2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane.

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

The canonical SMILES for (2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane is CC.CC.CCCN1/C(=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

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

The InChIKey is ZVBWWCWTTXOGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N2.2C2H6/c1-7-27-41-33-26-24-29-18-14-16-20-31(29)37(33)39(4,5)35(41)22-12-10-8-9-11-21-34-38(2,3)36-30-19-15-13-17-28(30)23-25-32(36)40(34)6;2*1-2/h8-26H,7,27H2,1-6H3;2*1-2H3/q+1;;.

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

(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane has a molecular weight of 597.91 g/mol, XLogP of 11.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane is sourced from PubChem (CID 171840911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).