6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid

C42H52F7N2O11S3+ — CID 11998913

IUPAC6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(C(F)(F)F)ccc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C42H51F7N2O11S3/c1-40(20-8-12-24-63(54,55)56)29-19-18-28(42(47,48)49)27-30(29)50(22-11-14-26-65(60,61)62)31(40)15-5-3-6-16-32-41(2,21-9-13-25-64(57,58)59)34-35(43)36(44)37(45)38(46)39(34)51(32)23-10-4-7-17-33(52)53/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1
InChIKeyQADZSXKZEZPXFE-UHFFFAOYSA-O
MW990.07 g/mol
LogP8.82
Rot. Bonds24

About 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid

6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 11998913) has the molecular formula C42H52F7N2O11S3+ and a molecular weight of 990.07 g/mol. Its IUPAC name is 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
PubChem CID11998913
Molecular FormulaC42H52F7N2O11S3+
Molecular Weight990.07 g/mol
Exact Mass989.26
IUPAC Name6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(C(F)(F)F)ccc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C42H51F7N2O11S3/c1-40(20-8-12-24-63(54,55)56)29-19-18-28(42(47,48)49)27-30(29)50(22-11-14-26-65(60,61)62)31(40)15-5-3-6-16-32-41(2,21-9-13-25-64(57,58)59)34-35(43)36(44)37(45)38(46)39(34)51(32)23-10-4-7-17-33(52)53/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1
InChIKeyQADZSXKZEZPXFE-UHFFFAOYSA-O
XLogP8.82
TPSA206.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.07
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 73173780
6-[2-[5-[4,6-difluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)-4,6-bis(trifluoromethyl)indol-3-yl]hexanoic acid
CID 73173818
5-[(2E)-3,6-dimethyl-1-(4-sulfobutyl)-2-[(2E,4E)-5-[3,3,5,7-tetramethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indol-3-yl]pentanoic acid
CID 25121255
4-[2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid
CID 54055848
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
4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate
CID 172762435
6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990
5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
CID 25122701
6-[2-[(1E,3E,5E,7E)-7-[1-ethyl-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-hydroxy-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 135161628
6-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223999
6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629533
6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123952892

Frequently Asked Questions

What is the IUPAC name of 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid (CID 11998913) is 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3cc(C(F)(F)F)ccc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is QADZSXKZEZPXFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H51F7N2O11S3/c1-40(20-8-12-24-63(54,55)56)29-19-18-28(42(47,48)49)27-30(29)50(22-11-14-26-65(60,61)62)31(40)15-5-3-6-16-32-41(2,21-9-13-25-64(57,58)59)34-35(43)36(44)37(45)38(46)39(34)51(32)23-10-4-7-17-33(52)53/h3,5-6,15-16,18-19,27H,4,7-14,17,20-26H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1.
What are the key properties of 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 990.07 g/mol, XLogP of 8.82, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-6-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 11998913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).