4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid

C39H46F2N3O10S2+ — CID 91577407

About 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid

4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid (PubChem CID 91577407) has the molecular formula C39H46F2N3O10S2+ and a molecular weight of 818.94 g/mol. Its IUPAC name is 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 91577407
• Molecular Formula: C39H46F2N3O10S2+
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.26
• IUPAC Name: 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid
• SMILES: CC1(CCCCS(=O)(=O)O)C(=CC=Cc2cccc3c2ccc[n+]3CCCCS(=O)(=O)O)N(CCCCCC(=O)On2c(O)ccc2O)c2cc(F)cc(F)c21
• InChI: InChI=1S/C39H45F2N3O10S2/c1-39(20-4-7-24-55(48,49)50)34(16-10-13-28-12-9-15-32-30(28)14-11-22-42(32)21-6-8-25-56(51,52)53)43(33-27-29(40)26-31(41)38(33)39)23-5-2-3-17-37(47)54-44-35(45)18-19-36(44)46/h9-16,18-19,22,26-27H,2-8,17,20-21,23-25H2,1H3,(H3-,45,46,48,49,50,51,52,53)/p+1
• InChIKey: OJCOZXOXUBKLPY-UHFFFAOYSA-O
• XLogP: 6.24
• TPSA: 187.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid (CID 91577407) is 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid is CC1(CCCCS(=O)(=O)O)C(=CC=Cc2cccc3c2ccc[n+]3CCCCS(=O)(=O)O)N(CCCCCC(=O)On2c(O)ccc2O)c2cc(F)cc(F)c21.

What is the InChIKey of 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is OJCOZXOXUBKLPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H45F2N3O10S2/c1-39(20-4-7-24-55(48,49)50)34(16-10-13-28-12-9-15-32-30(28)14-11-22-42(32)21-6-8-25-56(51,52)53)43(33-27-29(40)26-31(41)38(33)39)23-5-2-3-17-37(47)54-44-35(45)18-19-36(44)46/h9-16,18-19,22,26-27H,2-8,17,20-21,23-25H2,1H3,(H3-,45,46,48,49,50,51,52,53)/p+1.

What are the key properties of 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid?

4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 818.94 g/mol, XLogP of 6.24, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-4,6-difluoro-3-methyl-2-[3-[1-(4-sulfobutyl)quinolin-1-ium-5-yl]prop-2-enylidene]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 91577407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).