6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid

C33H39F2N2O6S+ — CID 76637338

About 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid

6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 76637338) has the molecular formula C33H39F2N2O6S+ and a molecular weight of 629.75 g/mol. Its IUPAC name is 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 76637338
• Molecular Formula: C33H39F2N2O6S+
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.25
• IUPAC Name: 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
• SMILES: CC(=O)N(C=CC=CC=CC1=[N+](CCCCCC(=O)O)c2c(F)cc(F)cc2C1(C)CCCCS(=O)(=O)O)c1ccccc1
• InChI: InChI=1S/C33H38F2N2O6S/c1-25(38)36(27-15-7-5-8-16-27)20-12-4-3-9-17-30-33(2,19-11-14-22-44(41,42)43)28-23-26(34)24-29(35)32(28)37(30)21-13-6-10-18-31(39)40/h3-5,7-9,12,15-17,20,23-24H,6,10-11,13-14,18-19,21-22H2,1-2H3,(H-,39,40,41,42,43)/p+1
• InChIKey: NJPNNUKWLYCECK-UHFFFAOYSA-O
• XLogP: 6.70
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (CID 76637338) is 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is CC(=O)N(C=CC=CC=CC1=[N+](CCCCCC(=O)O)c2c(F)cc(F)cc2C1(C)CCCCS(=O)(=O)O)c1ccccc1.

What is the InChIKey of 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?

The InChIKey is NJPNNUKWLYCECK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H38F2N2O6S/c1-25(38)36(27-15-7-5-8-16-27)20-12-4-3-9-17-30-33(2,19-11-14-22-44(41,42)43)28-23-26(34)24-29(35)32(28)37(30)21-13-6-10-18-31(39)40/h3-5,7-9,12,15-17,20,23-24H,6,10-11,13-14,18-19,21-22H2,1-2H3,(H-,39,40,41,42,43)/p+1.

What are the key properties of 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?

6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 629.75 g/mol, XLogP of 6.70, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-(N-acetylanilino)hexa-1,3,5-trienyl]-5,7-difluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 76637338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).