5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C47H49N4O3+ — CID 90737758

About 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 90737758) has the molecular formula C47H49N4O3+ and a molecular weight of 717.93 g/mol. Its IUPAC name is 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 90737758
• Molecular Formula: C47H49N4O3+
• Molecular Weight: 717.93 g/mol
• Exact Mass: 717.38
• IUPAC Name: 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
• SMILES: CCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2c2c(O)n(C)c(=O)n(C)c2=O)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C47H48N4O3/c1-9-50-35-25-21-29-15-11-13-17-33(29)41(35)46(3,4)37(50)27-23-31-19-20-32(39(31)40-43(52)48(7)45(54)49(8)44(40)53)24-28-38-47(5,6)42-34-18-14-12-16-30(34)22-26-36(42)51(38)10-2/h11-18,21-28H,9-10,19-20H2,1-8H3/p+1
• InChIKey: KWZJTQWAZITPTR-UHFFFAOYSA-O
• XLogP: 8.92
• TPSA: 70.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.93
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 90737758) is 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CCN1C(=CC=C2CCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2c2c(O)n(C)c(=O)n(C)c2=O)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is KWZJTQWAZITPTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H48N4O3/c1-9-50-35-25-21-29-15-11-13-17-33(29)41(35)46(3,4)37(50)27-23-31-19-20-32(39(31)40-43(52)48(7)45(54)49(8)44(40)53)24-28-38-47(5,6)42-34-18-14-12-16-30(34)22-26-36(42)51(38)10-2/h11-18,21-28H,9-10,19-20H2,1-8H3/p+1.

What are the key properties of 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?

5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 717.93 g/mol, XLogP of 8.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 90737758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).