1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium

C86H86N4O2+2 — CID 123706747

About 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium

1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium (PubChem CID 123706747) has the molecular formula C86H86N4O2+2 and a molecular weight of 1207.66 g/mol. Its IUPAC name is 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium
• PubChem CID: 123706747
• Molecular Formula: C86H86N4O2+2
• Molecular Weight: 1207.66 g/mol
• Exact Mass: 1206.67
• IUPAC Name: 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium
• SMILES: CCOCC[N+]1=C(/C=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)CC=CCC2(C)C(=C/C=C/C3=[N+](CCOCC)c4ccc5ccccc5c4C3(C)Cc3ccccc3)N(C)c3ccc4ccccc4c32)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C86H86N4O2/c1-9-91-57-55-89-73-51-47-65-35-19-23-39-69(65)81(73)85(5,59-61-29-13-11-14-30-61)77(89)43-27-41-75-83(3,79-67-37-21-17-33-63(67)45-49-71(79)87(75)7)53-25-26-54-84(4)76(88(8)72-50-46-64-34-18-22-38-68(64)80(72)84)42-28-44-78-86(6,60-62-31-15-12-16-32-62)82-70-40-24-20-36-66(70)48-52-74(82)90(78)56-58-92-10-2/h11-52H,9-10,53-60H2,1-8H3/q+2
• InChIKey: BUZDFYYYGDROMF-UHFFFAOYSA-N
• XLogP: 19.30
• TPSA: 30.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.66
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium?

The IUPAC name of 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium (CID 123706747) is 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium.

What is the SMILES notation for 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium?

The canonical SMILES for 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium is CCOCC[N+]1=C(/C=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)CC=CCC2(C)C(=C/C=C/C3=[N+](CCOCC)c4ccc5ccccc5c4C3(C)Cc3ccccc3)N(C)c3ccc4ccccc4c32)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium?

The InChIKey is BUZDFYYYGDROMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H86N4O2/c1-9-91-57-55-89-73-51-47-65-35-19-23-39-69(65)81(73)85(5,59-61-29-13-11-14-30-61)77(89)43-27-41-75-83(3,79-67-37-21-17-33-63(67)45-49-71(79)87(75)7)53-25-26-54-84(4)76(88(8)72-50-46-64-34-18-22-38-68(64)80(72)84)42-28-44-78-86(6,60-62-31-15-12-16-32-62)82-70-40-24-20-36-66(70)48-52-74(82)90(78)56-58-92-10-2/h11-52H,9-10,53-60H2,1-8H3/q+2.

What are the key properties of 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium?

1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium has a molecular weight of 1207.66 g/mol, XLogP of 19.30, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[(E)-3-[1-[4-[(2E)-2-[(Z)-3-[1-benzyl-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]but-2-enyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-(2-ethoxyethyl)-1-methylbenzo[e]indol-3-ium is sourced from PubChem (CID 123706747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).