4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C48H53F17N3O8S2+ — CID 173278622

About 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 173278622) has the molecular formula C48H53F17N3O8S2+ and a molecular weight of 1187.06 g/mol. Its IUPAC name is 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 173278622
• Molecular Formula: C48H53F17N3O8S2+
• Molecular Weight: 1187.06 g/mol
• Exact Mass: 1186.30
• IUPAC Name: 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(C(=O)NCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc21
• InChI: InChI=1S/C48H52F17N3O8S2/c1-39(2)32-16-10-11-17-34(32)67(24-12-14-28-77(70,71)72)36(39)18-8-6-5-7-9-19-37-40(3,4)33-30-31(20-21-35(33)68(37)25-13-15-29-78(73,74)75)38(69)66-23-27-76-26-22-41(49,50)42(51,52)43(53,54)44(55,56)45(57,58)46(59,60)47(61,62)48(63,64)65/h5-11,16-21,30H,12-15,22-29H2,1-4H3,(H2-,66,69,70,71,72,73,74,75)/p+1
• InChIKey: QGSLUMKEGJJZAN-UHFFFAOYSA-O
• XLogP: 11.90
• TPSA: 153.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.06
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 173278622) is 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(C(=O)NCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc21.

What is the InChIKey of 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is QGSLUMKEGJJZAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H52F17N3O8S2/c1-39(2)32-16-10-11-17-34(32)67(24-12-14-28-77(70,71)72)36(39)18-8-6-5-7-9-19-37-40(3,4)33-30-31(20-21-35(33)68(37)25-13-15-29-78(73,74)75)38(69)66-23-27-76-26-22-41(49,50)42(51,52)43(53,54)44(55,56)45(57,58)46(59,60)47(61,62)48(63,64)65/h5-11,16-21,30H,12-15,22-29H2,1-4H3,(H2-,66,69,70,71,72,73,74,75)/p+1.

What are the key properties of 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 1187.06 g/mol, XLogP of 11.90, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethylcarbamoyl]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 173278622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).