2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole

C45H53N2+ — CID 76689767

About 2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole

2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole (PubChem CID 76689767) has the molecular formula C45H53N2+ and a molecular weight of 621.93 g/mol. Its IUPAC name is 2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole.

Molecular Properties

• Compound Name: 2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
• PubChem CID: 76689767
• Molecular Formula: C45H53N2+
• Molecular Weight: 621.93 g/mol
• Exact Mass: 621.42
• IUPAC Name: 2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
• SMILES: CC(C)CCN1C(=CC=CC=CC=CC2=[N+](CCC(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C45H53N2/c1-32(2)28-30-46-38-26-24-34-18-14-16-20-36(34)42(38)44(5,6)40(46)22-12-10-9-11-13-23-41-45(7,8)43-37-21-17-15-19-35(37)25-27-39(43)47(41)31-29-33(3)4/h9-27,32-33H,28-31H2,1-8H3/q+1
• InChIKey: LMCFETYNXOIERH-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.93
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 2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole?

The IUPAC name of 2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole (CID 76689767) is 2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole.

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

The canonical SMILES for 2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole is CC(C)CCN1C(=CC=CC=CC=CC2=[N+](CCC(C)C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

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

The InChIKey is LMCFETYNXOIERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N2/c1-32(2)28-30-46-38-26-24-34-18-14-16-20-36(34)42(38)44(5,6)40(46)22-12-10-9-11-13-23-41-45(7,8)43-37-21-17-15-19-35(37)25-27-39(43)47(41)31-29-33(3)4/h9-27,32-33H,28-31H2,1-8H3/q+1.

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

2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole has a molecular weight of 621.93 g/mol, XLogP of 11.81, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole is sourced from PubChem (CID 76689767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).