1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate

C54H62N4O3 — CID 140641281

About 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate

1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate (PubChem CID 140641281) has the molecular formula C54H62N4O3 and a molecular weight of 815.11 g/mol. Its IUPAC name is 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate.

Molecular Properties

• Compound Name: 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate
• PubChem CID: 140641281
• Molecular Formula: C54H62N4O3
• Molecular Weight: 815.11 g/mol
• Exact Mass: 814.48
• IUPAC Name: 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate
• SMILES: CCCCn1c([O-])c(C2=C(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CC)c3ccc4ccccc4c3C2(C)C)c(=O)n(CCCC)c1=O
• InChI: InChI=1S/C54H62N4O3/c1-9-13-34-57-50(59)47(51(60)58(52(57)61)35-14-10-2)46-38(28-32-44-53(5,6)48-40-24-17-15-20-36(40)26-30-42(48)55(44)11-3)22-19-23-39(46)29-33-45-54(7,8)49-41-25-18-16-21-37(41)27-31-43(49)56(45)12-4/h15-18,20-21,24-33H,9-14,19,22-23,34-35H2,1-8H3/b38-28+,44-32+
• InChIKey: KIGHYHJYVKOUSB-ZGPVJTKMSA-N
• XLogP: 11.21
• TPSA: 73.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.11
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
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 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate?

The IUPAC name of 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate (CID 140641281) is 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate.

What is the SMILES notation for 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate?

The canonical SMILES for 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate is CCCCn1c([O-])c(C2=C(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CC)c3ccc4ccccc4c3C2(C)C)c(=O)n(CCCC)c1=O.

What is the InChIKey of 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate?

The InChIKey is KIGHYHJYVKOUSB-ZGPVJTKMSA-N. The full InChI is InChI=1S/C54H62N4O3/c1-9-13-34-57-50(59)47(51(60)58(52(57)61)35-14-10-2)46-38(28-32-44-53(5,6)48-40-24-17-15-20-36(40)26-30-42(48)55(44)11-3)22-19-23-39(46)29-33-45-54(7,8)49-41-25-18-16-21-37(41)27-31-43(49)56(45)12-4/h15-18,20-21,24-33H,9-14,19,22-23,34-35H2,1-8H3/b38-28+,44-32+.

What are the key properties of 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate?

1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate has a molecular weight of 815.11 g/mol, XLogP of 11.21, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibutyl-5-[(6E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 140641281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).