6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid

C38H49F2N2O11S3+ — CID 73173887

About 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid

6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid (PubChem CID 73173887) has the molecular formula C38H49F2N2O11S3+ and a molecular weight of 844.01 g/mol. Its IUPAC name is 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 73173887
• Molecular Formula: C38H49F2N2O11S3+
• Molecular Weight: 844.01 g/mol
• Exact Mass: 843.25
• IUPAC Name: 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid
• SMILES: CC1(C)C(C=CC=CC=C2N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21
• InChI: InChI=1S/C38H48F2N2O11S3/c1-37(2)33(42(20-10-5-8-16-35(43)44)32-25-27(39)24-30(40)36(32)37)14-6-4-7-15-34-38(3,19-9-12-22-54(45,46)47)29-26-28(56(51,52)53)17-18-31(29)41(34)21-11-13-23-55(48,49)50/h4,6-7,14-15,17-18,24-26H,5,8-13,16,19-23H2,1-3H3,(H3-,43,44,45,46,47,48,49,50,51,52,53)/p+1
• InChIKey: JQLFYVPXFLGMQE-UHFFFAOYSA-O
• XLogP: 6.73
• TPSA: 206.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.01
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_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 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid (CID 73173887) is 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid is CC1(C)C(C=CC=CC=C2N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21.

What is the InChIKey of 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?

The InChIKey is JQLFYVPXFLGMQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48F2N2O11S3/c1-37(2)33(42(20-10-5-8-16-35(43)44)32-25-27(39)24-30(40)36(32)37)14-6-4-7-15-34-38(3,19-9-12-22-54(45,46)47)29-26-28(56(51,52)53)17-18-31(29)41(34)21-11-13-23-55(48,49)50/h4,6-7,14-15,17-18,24-26H,5,8-13,16,19-23H2,1-3H3,(H3-,43,44,45,46,47,48,49,50,51,52,53)/p+1.

What are the key properties of 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?

6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid has a molecular weight of 844.01 g/mol, XLogP of 6.73, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,6-difluoro-3,3-dimethyl-2-[5-[3-methyl-5-sulfo-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 73173887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).