3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)

C41H54N2O19S5 — CID 160681117

About 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)

3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide) (PubChem CID 160681117) has the molecular formula C41H54N2O19S5 and a molecular weight of 1039.21 g/mol. Its IUPAC name is 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)
• PubChem CID: 160681117
• Molecular Formula: C41H54N2O19S5
• Molecular Weight: 1039.21 g/mol
• Exact Mass: 1038.19
• IUPAC Name: 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)
• SMILES: C.CCCC(=O)c1cc(C(=O)CCC)c2c(c1)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)O)c3C1(C)C)C2(C)C.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C40H50N2O13S3.CH4.2O3S/c1-7-14-32(43)26-22-28(33(44)15-8-2)36-30(23-26)41(18-12-20-56(47,48)49)34(39(36,3)4)16-10-9-11-17-35-40(5,6)37-29(38(45)46)24-27(58(53,54)55)25-31(37)42(35)19-13-21-57(50,51)52;;2*1-4(2)3/h9-11,16-17,22-25H,7-8,12-15,18-21H2,1-6H3,(H3-,45,46,47,48,49,50,51,52,53,54,55);1H4
• InChIKey: USMRAMQMFNLLGH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 346.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.21
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)?

The IUPAC name of 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide) (CID 160681117) is 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide).

What is the SMILES notation for 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)?

The canonical SMILES for 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide) is C.CCCC(=O)c1cc(C(=O)CCC)c2c(c1)[N+](CCCS(=O)(=O)[O-])=C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)cc(C(=O)O)c3C1(C)C)C2(C)C.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)?

The InChIKey is USMRAMQMFNLLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O13S3.CH4.2O3S/c1-7-14-32(43)26-22-28(33(44)15-8-2)36-30(23-26)41(18-12-20-56(47,48)49)34(39(36,3)4)16-10-9-11-17-35-40(5,6)37-29(38(45)46)24-27(58(53,54)55)25-31(37)42(35)19-13-21-57(50,51)52;;2*1-4(2)3/h9-11,16-17,22-25H,7-8,12-15,18-21H2,1-6H3,(H3-,45,46,47,48,49,50,51,52,53,54,55);1H4;;.

What are the key properties of 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)?

3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide) has a molecular weight of 1039.21 g/mol, XLogP of 4.61, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide) is sourced from PubChem (CID 160681117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).