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

C43H53F8N2O11S3+ — CID 73173818

IUPAC6-[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
SMILESCC1(CCCCS(=O)(=O)O)C(C=CC=CC=C2N(CCCCS(=O)(=O)O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(F)c21
InChIInChI=1S/C43H52F8N2O11S3/c1-40(18-8-4-7-17-37(54)55)35(52(20-10-13-23-66(59,60)61)33-26-29(42(46,47)48)25-31(38(33)40)43(49,50)51)15-5-3-6-16-36-41(2,19-9-12-22-65(56,57)58)39-32(45)27-30(44)28-34(39)53(36)21-11-14-24-67(62,63)64/h3,5-6,15-16,25-28H,4,7-14,17-24H2,1-2H3,(H3-,54,55,56,57,58,59,60,61,62,63,64)/p+1
InChIKeyPUWHPICNDHBFLI-UHFFFAOYSA-O
MW1022.08 g/mol
LogP9.56
Rot. Bonds24

About 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

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 (PubChem CID 73173818) has the molecular formula C43H53F8N2O11S3+ and a molecular weight of 1022.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID73173818
Molecular FormulaC43H53F8N2O11S3+
Molecular Weight1022.08 g/mol
Exact Mass1021.27
IUPAC Name6-[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
SMILESCC1(CCCCS(=O)(=O)O)C(C=CC=CC=C2N(CCCCS(=O)(=O)O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(F)c21
InChIInChI=1S/C43H52F8N2O11S3/c1-40(18-8-4-7-17-37(54)55)35(52(20-10-13-23-66(59,60)61)33-26-29(42(46,47)48)25-31(38(33)40)43(49,50)51)15-5-3-6-16-36-41(2,19-9-12-22-65(56,57)58)39-32(45)27-30(44)28-34(39)53(36)21-11-14-24-67(62,63)64/h3,5-6,15-16,25-28H,4,7-14,17-24H2,1-2H3,(H3-,54,55,56,57,58,59,60,61,62,63,64)/p+1
InChIKeyPUWHPICNDHBFLI-UHFFFAOYSA-O
XLogP9.56
TPSA206.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.08
LogP ≤ 59.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
CID 177339164
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-[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
6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629494
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-[2,3,6-trimethyl-3-(4-sulfobutyl)-4-(trifluoromethyl)indol-1-ium-1-yl]hexanoic acid
CID 143619374
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-[3-(5-carboxypentyl)-2,3-dimethyl-4,6-bis(trifluoromethyl)indol-1-ium-1-yl]butane-1-sulfonate
CID 16718310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CCCCS(=O)(=O)O)C(C=CC=CC=C2N(CCCCS(=O)(=O)O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2cc(F)cc(F)c21.
What is the InChIKey of 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?
The InChIKey is PUWHPICNDHBFLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H52F8N2O11S3/c1-40(18-8-4-7-17-37(54)55)35(52(20-10-13-23-66(59,60)61)33-26-29(42(46,47)48)25-31(38(33)40)43(49,50)51)15-5-3-6-16-36-41(2,19-9-12-22-65(56,57)58)39-32(45)27-30(44)28-34(39)53(36)21-11-14-24-67(62,63)64/h3,5-6,15-16,25-28H,4,7-14,17-24H2,1-2H3,(H3-,54,55,56,57,58,59,60,61,62,63,64)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1022.08 g/mol, XLogP of 9.56, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73173818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).