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

C38H47F4N2O8S2+ — CID 11999027

IUPAC6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21
InChIInChI=1S/C38H46F4N2O8S2/c1-37(2)32(43(18-10-5-8-16-34(45)46)30-24-26(39)22-28(41)35(30)37)14-6-4-7-15-33-38(3,17-9-12-20-53(47,48)49)36-29(42)23-27(40)25-31(36)44(33)19-11-13-21-54(50,51)52/h4,6-7,14-15,22-25H,5,8-13,16-21H2,1-3H3,(H2-,45,46,47,48,49,50,51,52)/p+1
InChIKeyRTLHYUFOWMEFMV-UHFFFAOYSA-O
MW799.93 g/mol
LogP7.76
Rot. Bonds19

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

6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (PubChem CID 11999027) has the molecular formula C38H47F4N2O8S2+ and a molecular weight of 799.93 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
PubChem CID11999027
Molecular FormulaC38H47F4N2O8S2+
Molecular Weight799.93 g/mol
Exact Mass799.27
IUPAC Name6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21
InChIInChI=1S/C38H46F4N2O8S2/c1-37(2)32(43(18-10-5-8-16-34(45)46)30-24-26(39)22-28(41)35(30)37)14-6-4-7-15-33-38(3,17-9-12-20-53(47,48)49)36-29(42)23-27(40)25-31(36)44(33)19-11-13-21-54(50,51)52/h4,6-7,14-15,22-25H,5,8-13,16-21H2,1-3H3,(H2-,45,46,47,48,49,50,51,52)/p+1
InChIKeyRTLHYUFOWMEFMV-UHFFFAOYSA-O
XLogP7.76
TPSA152.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.93
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid (CID 11999027) is 6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(F)cc(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(F)cc(F)c21.
What is the InChIKey of 6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
The InChIKey is RTLHYUFOWMEFMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H46F4N2O8S2/c1-37(2)32(43(18-10-5-8-16-34(45)46)30-24-26(39)22-28(41)35(30)37)14-6-4-7-15-33-38(3,17-9-12-20-53(47,48)49)36-29(42)23-27(40)25-31(36)44(33)19-11-13-21-54(50,51)52/h4,6-7,14-15,22-25H,5,8-13,16-21H2,1-3H3,(H2-,45,46,47,48,49,50,51,52)/p+1.
What are the key properties of 6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid?
6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 799.93 g/mol, XLogP of 7.76, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1E,3E,5E)-5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-difluoro-3,3-dimethylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 11999027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).