4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

C80H88Cl2N4O7S2 — CID 44542163

About 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 44542163) has the molecular formula C80H88Cl2N4O7S2 and a molecular weight of 1352.64 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• PubChem CID: 44542163
• Molecular Formula: C80H88Cl2N4O7S2
• Molecular Weight: 1352.64 g/mol
• Exact Mass: 1350.55
• IUPAC Name: 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCOCCN4/C(=C/C=C5\CCCC(/C=C/C6=[N+](CCCCS(=O)(=O)[O-])c7ccc8ccccc8c7C6(C)C)=C5Cl)C(C)(C)c5ccccc54)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21
• InChI: InChI=1S/C80H88Cl2N4O7S2/c1-77(2)63-31-13-15-33-65(63)85(69(77)43-37-57-25-21-27-59(75(57)81)39-45-71-79(5,6)73-61-29-11-9-23-55(61)35-41-67(73)83(71)47-17-19-53-94(87,88)89)49-51-93-52-50-86-66-34-16-14-32-64(66)78(3,4)70(86)44-38-58-26-22-28-60(76(58)82)40-46-72-80(7,8)74-62-30-12-10-24-56(62)36-42-68(74)84(72)48-18-20-54-95(90,91)92/h9-16,23-24,29-46H,17-22,25-28,47-54H2,1-8H3
• InChIKey: SXZCGRHQNSLGHB-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 136.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1352.64
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (CID 44542163) is 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCOCCN4/C(=C/C=C5\CCCC(/C=C/C6=[N+](CCCCS(=O)(=O)[O-])c7ccc8ccccc8c7C6(C)C)=C5Cl)C(C)(C)c5ccccc54)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.

What is the InChIKey of 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

The InChIKey is SXZCGRHQNSLGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H88Cl2N4O7S2/c1-77(2)63-31-13-15-33-65(63)85(69(77)43-37-57-25-21-27-59(75(57)81)39-45-71-79(5,6)73-61-29-11-9-23-55(61)35-41-67(73)83(71)47-17-19-53-94(87,88)89)49-51-93-52-50-86-66-34-16-14-32-64(66)78(3,4)70(86)44-38-58-26-22-28-60(76(58)82)40-46-72-80(7,8)74-62-30-12-10-24-56(62)36-42-68(74)84(72)48-18-20-54-95(90,91)92/h9-16,23-24,29-46H,17-22,25-28,47-54H2,1-8H3.

What are the key properties of 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?

4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 1352.64 g/mol, XLogP of 17.80, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 44542163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).