bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)

C134H156N16O46S10 — CID 159723738

About bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)

bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide) (PubChem CID 159723738) has the molecular formula C134H156N16O46S10 and a molecular weight of 3047.46 g/mol. Its IUPAC name is bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide).

Molecular Properties

• Compound Name: bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)
• PubChem CID: 159723738
• Molecular Formula: C134H156N16O46S10
• Molecular Weight: 3047.46 g/mol
• Exact Mass: 3044.76
• IUPAC Name: bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)
• SMILES: CCCCCNC(=O)c1cc(-c2cc3c(c4ccccc24)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C2/N(CCC)c4c(cc(-c5cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)c5ccc(S(=O)(=O)O)cc45)C2(C)C)C3(C)C)cc(C(=O)NCC)n1.CCCCCNC(=O)c1cc(-c2cc3c(c4ccccc24)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C2/N(CCC)c4c(cc(-c5cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)c5ccccc45)C2(C)C)C3(C)C)cc(C(=O)NCC)n1.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C66H78N8O15S3.C66H78N8O12S2.2CO2.5O3S/c1-8-11-16-27-68-62(78)53-35-41(34-52(71-53)61(77)67-10-3)47-39-50-59(46-21-15-14-20-44(46)47)74(31-19-32-90(81,82)83)57(65(50,4)5)23-18-22-56-66(6,7)51-40-48(45-26-25-43(92(87,88)89)38-49(45)60(51)73(56)30-9-2)42-36-54(63(79)69-28-17-12-13-24-58(75)76)72-55(37-42)64(80)70-29-33-91(84,85)86;1-8-11-18-29-68-62(78)53-37-42(36-52(71-53)61(77)67-10-3)49-41-51-60(47-25-17-15-23-45(47)49)74(33-21-34-87(81,82)83)57(66(51,6)7)27-20-26-56-65(4,5)50-40-48(44-22-14-16-24-46(44)59(50)73(56)32-9-2)43-38-54(63(79)69-30-19-12-13-28-58(75)76)72-55(39-43)64(80)70-31-35-88(84,85)86;2*2-1-3;5*1-4(2)3/h14-15,18,20-23,25-26,34-40H,8-13,16-17,19,24,27-33H2,1-7H3,(H7-,67,68,69,70,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89);14-17,20,22-27,36-41H,8-13,18-19,21,28-35H2,1-7H3,(H6-,67,68,69,70,75,76,77,78,79,80,81,82,83,84,85,86)
• InChIKey: NAJGECKOJDYSGS-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 973.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 47
• Rotatable Bonds: 57
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3047.46
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)?

The IUPAC name of bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide) (CID 159723738) is bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide).

What is the SMILES notation for bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)?

The canonical SMILES for bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide) is CCCCCNC(=O)c1cc(-c2cc3c(c4ccccc24)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C2/N(CCC)c4c(cc(-c5cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)c5ccc(S(=O)(=O)O)cc45)C2(C)C)C3(C)C)cc(C(=O)NCC)n1.CCCCCNC(=O)c1cc(-c2cc3c(c4ccccc24)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C2/N(CCC)c4c(cc(-c5cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c5)c5ccccc45)C2(C)C)C3(C)C)cc(C(=O)NCC)n1.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)?

The InChIKey is NAJGECKOJDYSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N8O15S3.C66H78N8O12S2.2CO2.5O3S/c1-8-11-16-27-68-62(78)53-35-41(34-52(71-53)61(77)67-10-3)47-39-50-59(46-21-15-14-20-44(46)47)74(31-19-32-90(81,82)83)57(65(50,4)5)23-18-22-56-66(6,7)51-40-48(45-26-25-43(92(87,88)89)38-49(45)60(51)73(56)30-9-2)42-36-54(63(79)69-28-17-12-13-24-58(75)76)72-55(37-42)64(80)70-29-33-91(84,85)86;1-8-11-18-29-68-62(78)53-37-42(36-52(71-53)61(77)67-10-3)49-41-51-60(47-25-17-15-23-45(47)49)74(33-21-34-87(81,82)83)57(66(51,6)7)27-20-26-56-65(4,5)50-40-48(44-22-14-16-24-46(44)59(50)73(56)32-9-2)43-38-54(63(79)69-30-19-12-13-28-58(75)76)72-55(39-43)64(80)70-31-35-88(84,85)86;2*2-1-3;5*1-4(2)3/h14-15,18,20-23,25-26,34-40H,8-13,16-17,19,24,27-33H2,1-7H3,(H7-,67,68,69,70,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89);14-17,20,22-27,36-41H,8-13,18-19,21,28-35H2,1-7H3,(H6-,67,68,69,70,75,76,77,78,79,80,81,82,83,84,85,86);;;;;;;.

What are the key properties of bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)?

bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide) has a molecular weight of 3047.46 g/mol, XLogP of 12.54, 57 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide) is sourced from PubChem (CID 159723738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).