2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole

C47H45N2O2+ — CID 72522364

About 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole

2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole (PubChem CID 72522364) has the molecular formula C47H45N2O2+ and a molecular weight of 669.89 g/mol. Its IUPAC name is 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole.

Molecular Properties

• Compound Name: 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole
• PubChem CID: 72522364
• Molecular Formula: C47H45N2O2+
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.35
• IUPAC Name: 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole
• SMILES: CC1(C)C(=CC=CC2=[N+](CCOc3ccccc3)c3ccc4ccccc4c3C2(C)C)N(CCOc2ccccc2)c2ccc3ccccc3c21
• InChI: InChI=1S/C47H45N2O2/c1-46(2)42(48(30-32-50-36-18-7-5-8-19-36)40-28-26-34-16-11-13-22-38(34)44(40)46)24-15-25-43-47(3,4)45-39-23-14-12-17-35(39)27-29-41(45)49(43)31-33-51-37-20-9-6-10-21-37/h5-29H,30-33H2,1-4H3/q+1
• InChIKey: NJBOCUNFLFPURP-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole?

The IUPAC name of 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole (CID 72522364) is 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole.

What is the SMILES notation for 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole?

The canonical SMILES for 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole is CC1(C)C(=CC=CC2=[N+](CCOc3ccccc3)c3ccc4ccccc4c3C2(C)C)N(CCOc2ccccc2)c2ccc3ccccc3c21.

What is the InChIKey of 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole?

The InChIKey is NJBOCUNFLFPURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N2O2/c1-46(2)42(48(30-32-50-36-18-7-5-8-19-36)40-28-26-34-16-11-13-22-38(34)44(40)46)24-15-25-43-47(3,4)45-39-23-14-12-17-35(39)27-29-41(45)49(43)31-33-51-37-20-9-6-10-21-37/h5-29H,30-33H2,1-4H3/q+1.

What are the key properties of 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole?

2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole has a molecular weight of 669.89 g/mol, XLogP of 10.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2-phenoxyethyl)benzo[e]indole is sourced from PubChem (CID 72522364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).