2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)

C44H40N4O20S5 — CID 162046339

About 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)

2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide) (PubChem CID 162046339) has the molecular formula C44H40N4O20S5 and a molecular weight of 1105.15 g/mol. Its IUPAC name is 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)
• PubChem CID: 162046339
• Molecular Formula: C44H40N4O20S5
• Molecular Weight: 1105.15 g/mol
• Exact Mass: 1104.08
• IUPAC Name: 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)
• SMILES: CCNC(=O)C1(C(=O)ON2C(=O)CCC2=O)CC(=CC=c2c3cccc4c(S(=O)(=O)[O-])ccc(c43)n2CC)C=C(C=CC2=[N+](CC)c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c34)C1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C44H40N4O14S3.2O3S/c1-4-45-42(51)44(43(52)62-48-37(49)19-20-38(48)50)23-25(13-15-31-27-9-7-11-29-34(63(53,54)55)18-17-33(39(27)29)46(31)5-2)21-26(24-44)14-16-32-28-10-8-12-30-35(64(56,57)58)22-36(65(59,60)61)41(40(28)30)47(32)6-3;2*1-4(2)3/h7-18,21-22H,4-6,19-20,23-24H2,1-3H3,(H3-,45,51,53,54,55,56,57,58,59,60,61)
• InChIKey: YXYBDYWCIBHCGC-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 369.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.15
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)?

The IUPAC name of 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide) (CID 162046339) is 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide).

What is the SMILES notation for 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)?

The canonical SMILES for 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide) is CCNC(=O)C1(C(=O)ON2C(=O)CCC2=O)CC(=CC=c2c3cccc4c(S(=O)(=O)[O-])ccc(c43)n2CC)C=C(C=CC2=[N+](CC)c3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4cccc2c34)C1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)?

The InChIKey is YXYBDYWCIBHCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4O14S3.2O3S/c1-4-45-42(51)44(43(52)62-48-37(49)19-20-38(48)50)23-25(13-15-31-27-9-7-11-29-34(63(53,54)55)18-17-33(39(27)29)46(31)5-2)21-26(24-44)14-16-32-28-10-8-12-30-35(64(56,57)58)22-36(65(59,60)61)41(40(28)30)47(32)6-3;2*1-4(2)3/h7-18,21-22H,4-6,19-20,23-24H2,1-3H3,(H3-,45,51,53,54,55,56,57,58,59,60,61);;.

What are the key properties of 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)?

2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide) has a molecular weight of 1105.15 g/mol, XLogP of 1.96, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide) is sourced from PubChem (CID 162046339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).