2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid

C47H50Br2ClN4O5S+ — CID 58332526

About 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid

2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid (PubChem CID 58332526) has the molecular formula C47H50Br2ClN4O5S+ and a molecular weight of 978.27 g/mol. Its IUPAC name is 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid
• PubChem CID: 58332526
• Molecular Formula: C47H50Br2ClN4O5S+
• Molecular Weight: 978.27 g/mol
• Exact Mass: 975.16
• IUPAC Name: 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid
• SMILES: CCCNC(=O)CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC(=O)NCCS(=O)(=O)O)c4ccc5cc(Br)ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(Br)ccc21
• InChI: InChI=1S/C47H49Br2ClN4O5S/c1-6-22-51-41(55)27-53-37-18-10-31-25-33(48)14-16-35(31)43(37)46(2,3)39(53)20-12-29-8-7-9-30(45(29)50)13-21-40-47(4,5)44-36-17-15-34(49)26-32(36)11-19-38(44)54(40)28-42(56)52-23-24-60(57,58)59/h10-21,25-26H,6-9,22-24,27-28H2,1-5H3,(H2-,51,52,55,56,57,58,59)/p+1
• InChIKey: LUELDSSXUIVDOK-UHFFFAOYSA-O
• XLogP: 10.27
• TPSA: 118.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.27
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid (CID 58332526) is 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid is CCCNC(=O)CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC(=O)NCCS(=O)(=O)O)c4ccc5cc(Br)ccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1cc(Br)ccc21.

What is the InChIKey of 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid?

The InChIKey is LUELDSSXUIVDOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H49Br2ClN4O5S/c1-6-22-51-41(55)27-53-37-18-10-31-25-33(48)14-16-35(31)43(37)46(2,3)39(53)20-12-29-8-7-9-30(45(29)50)13-21-40-47(4,5)44-36-17-15-34(49)26-32(36)11-19-38(44)54(40)28-42(56)52-23-24-60(57,58)59/h10-21,25-26H,6-9,22-24,27-28H2,1-5H3,(H2-,51,52,55,56,57,58,59)/p+1.

What are the key properties of 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid?

2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid has a molecular weight of 978.27 g/mol, XLogP of 10.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[7-bromo-2-[(E)-2-[(3E)-3-[(2E)-2-[7-bromo-1,1-dimethyl-3-[2-oxo-2-(propylamino)ethyl]benzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 58332526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).