3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide)

C50H61N3O24S6 — CID 158696090

About 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide)

3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide) (PubChem CID 158696090) has the molecular formula C50H61N3O24S6 and a molecular weight of 1280.44 g/mol. Its IUPAC name is 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide).

Molecular Properties

• Compound Name: 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide)
• PubChem CID: 158696090
• Molecular Formula: C50H61N3O24S6
• Molecular Weight: 1280.44 g/mol
• Exact Mass: 1279.20
• IUPAC Name: 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide)
• SMILES: CC1=[N+](CCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)CCCCCC(=O)ON1C(=O)CCC1=O.CCCCC(C(=O)O)C1(C)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc3ccc(S(=O)(=O)O)cc3c21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C27H32N2O7S.C23H29NO8S2.3O3S/c1-19-27(2,16-7-3-4-11-25(32)36-29-23(30)14-15-24(29)31)26-21-10-6-5-9-20(21)12-13-22(26)28(19)17-8-18-37(33,34)35;1-4-5-7-19(22(25)26)23(3)15(2)24(12-6-13-33(27,28)29)20-11-9-16-8-10-17(34(30,31)32)14-18(16)21(20)23;3*1-4(2)3/h5-6,9-10,12-13H,3-4,7-8,11,14-18H2,1-2H3;8-11,14,19H,4-7,12-13H2,1-3H3,(H2-,25,26,27,28,29,30,31,32)
• InChIKey: IGYRLYSRALTGDN-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 429.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1280.44
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide)?

The IUPAC name of 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide) (CID 158696090) is 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide).

What is the SMILES notation for 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide)?

The canonical SMILES for 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide) is CC1=[N+](CCCS(=O)(=O)[O-])c2ccc3ccccc3c2C1(C)CCCCCC(=O)ON1C(=O)CCC1=O.CCCCC(C(=O)O)C1(C)C(C)=[N+](CCCS(=O)(=O)[O-])c2ccc3ccc(S(=O)(=O)O)cc3c21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide)?

The InChIKey is IGYRLYSRALTGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S.C23H29NO8S2.3O3S/c1-19-27(2,16-7-3-4-11-25(32)36-29-23(30)14-15-24(29)31)26-21-10-6-5-9-20(21)12-13-22(26)28(19)17-8-18-37(33,34)35;1-4-5-7-19(22(25)26)23(3)15(2)24(12-6-13-33(27,28)29)20-11-9-16-8-10-17(34(30,31)32)14-18(16)21(20)23;3*1-4(2)3/h5-6,9-10,12-13H,3-4,7-8,11,14-18H2,1-2H3;8-11,14,19H,4-7,12-13H2,1-3H3,(H2-,25,26,27,28,29,30,31,32);;;.

What are the key properties of 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide)?

3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide) has a molecular weight of 1280.44 g/mol, XLogP of 3.99, 21 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1-carboxypentyl)-1,2-dimethyl-8-sulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,2-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate;tris(sulfur trioxide) is sourced from PubChem (CID 158696090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).