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

C118H126N16O47S11 — CID 158463126

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

3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide) (PubChem CID 158463126) has the molecular formula C118H126N16O47S11 and a molecular weight of 2873.11 g/mol. Its IUPAC name is 3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide).

Molecular Properties

• Compound Name: 3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide)
• PubChem CID: 158463126
• Molecular Formula: C118H126N16O47S11
• Molecular Weight: 2873.11 g/mol
• Exact Mass: 2870.49
• IUPAC Name: 3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide)
• SMILES: CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3c(cc(-c4cc(C(=O)NC)nc(C(=O)NCC)c4)c4ccccc34)C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCC(=O)O)c3)c3ccccc3c21.CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3c(cc(-c4cc(C(=O)NCC)nc(C(=O)NCC)c4)c4ccccc34)C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCC(=O)O)c3)c3ccc(S(=O)(=O)O)cc3c21.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C59H64N8O15S3.C58H62N8O12S2.CO2.6O3S/c1-8-22-66-49(59(6,7)44-32-41(38-20-19-36(85(80,81)82)30-42(38)53(44)66)35-28-47(56(72)62-21-25-84(77,78)79)65-48(29-35)57(73)63-33-51(68)69)17-13-18-50-58(4,5)43-31-40(34-26-45(54(70)60-9-2)64-46(27-34)55(71)61-10-3)37-15-11-12-16-39(37)52(43)67(50)23-14-24-83(74,75)76;1-8-23-65-48(57(3,4)42-31-41(36-16-10-12-18-38(36)51(42)65)35-29-46(55(71)61-22-26-80(76,77)78)64-47(30-35)56(72)62-33-50(67)68)20-14-21-49-58(5,6)43-32-40(34-27-44(53(69)59-7)63-45(28-34)54(70)60-9-2)37-17-11-13-19-39(37)52(43)66(49)24-15-25-79(73,74)75;2-1-3;6*1-4(2)3/h11-13,15-20,26-32H,8-10,14,21-25,33H2,1-7H3,(H7-,60,61,62,63,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82);10-14,16-21,27-32H,8-9,15,22-26,33H2,1-7H3,(H6-,59,60,61,62,67,68,69,70,71,72,73,74,75,76,77,78)
• InChIKey: HFKSQRGMGWVXQN-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 990.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 48
• Rotatable Bonds: 42
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2873.11
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

The IUPAC name of 3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide) (CID 158463126) is 3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide).

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

The canonical SMILES for 3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide) is CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3c(cc(-c4cc(C(=O)NC)nc(C(=O)NCC)c4)c4ccccc34)C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCC(=O)O)c3)c3ccccc3c21.CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3c(cc(-c4cc(C(=O)NCC)nc(C(=O)NCC)c4)c4ccccc34)C2(C)C)C(C)(C)c2cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCC(=O)O)c3)c3ccc(S(=O)(=O)O)cc3c21.O=C=O.O=S(=O)=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 3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide)?

The InChIKey is HFKSQRGMGWVXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N8O15S3.C58H62N8O12S2.CO2.6O3S/c1-8-22-66-49(59(6,7)44-32-41(38-20-19-36(85(80,81)82)30-42(38)53(44)66)35-28-47(56(72)62-21-25-84(77,78)79)65-48(29-35)57(73)63-33-51(68)69)17-13-18-50-58(4,5)43-31-40(34-26-45(54(70)60-9-2)64-46(27-34)55(71)61-10-3)37-15-11-12-16-39(37)52(43)67(50)23-14-24-83(74,75)76;1-8-23-65-48(57(3,4)42-31-41(36-16-10-12-18-38(36)51(42)65)35-29-46(55(71)61-22-26-80(76,77)78)64-47(30-35)56(72)62-33-50(67)68)20-14-21-49-58(5,6)43-32-40(34-27-44(53(69)59-7)63-45(28-34)54(70)60-9-2)37-17-11-13-19-39(37)52(43)66(49)24-15-25-79(73,74)75;2-1-3;6*1-4(2)3/h11-13,15-20,26-32H,8-10,14,21-25,33H2,1-7H3,(H7-,60,61,62,63,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82);10-14,16-21,27-32H,8-9,15,22-26,33H2,1-7H3,(H6-,59,60,61,62,67,68,69,70,71,72,73,74,75,76,77,78);;;;;;;.

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

3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide) has a molecular weight of 2873.11 g/mol, XLogP of 6.26, 42 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;carbon dioxide;3-[2-[(E,3E)-3-[5-[2-(carboxymethylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(methylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;hexakis(sulfur trioxide) is sourced from PubChem (CID 158463126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).