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

C39H47F6N2O8S2+ — CID 73173852

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

6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (PubChem CID 73173852) has the molecular formula C39H47F6N2O8S2+ and a molecular weight of 849.93 g/mol. Its IUPAC name is 6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 73173852
• Molecular Formula: C39H47F6N2O8S2+
• Molecular Weight: 849.93 g/mol
• Exact Mass: 849.27
• IUPAC Name: 6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
• SMILES: CC1(C)C(C=CC=CC=C2N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21
• InChI: InChI=1S/C39H46F6N2O8S2/c1-37(2)32(46(18-10-5-8-16-34(48)49)31-25-27(41)23-29(42)36(31)37)14-6-4-7-15-33-38(3,17-9-12-20-56(50,51)52)35-28(39(43,44)45)22-26(40)24-30(35)47(33)19-11-13-21-57(53,54)55/h4,6-7,14-15,22-25H,5,8-13,16-21H2,1-3H3,(H2-,48,49,50,51,52,53,54,55)/p+1
• InChIKey: CHBIMHQRNPVSRH-UHFFFAOYSA-O
• XLogP: 8.64
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.93
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (CID 73173852) is 6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

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

The canonical SMILES for 6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is CC1(C)C(C=CC=CC=C2N(CCCCS(=O)(=O)O)c3cc(F)cc(C(F)(F)F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21.

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

The InChIKey is CHBIMHQRNPVSRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46F6N2O8S2/c1-37(2)32(46(18-10-5-8-16-34(48)49)31-25-27(41)23-29(42)36(31)37)14-6-4-7-15-33-38(3,17-9-12-20-56(50,51)52)35-28(39(43,44)45)22-26(40)24-30(35)47(33)19-11-13-21-57(53,54)55/h4,6-7,14-15,22-25H,5,8-13,16-21H2,1-3H3,(H2-,48,49,50,51,52,53,54,55)/p+1.

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

6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 849.93 g/mol, XLogP of 8.64, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 73173852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).