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

C41H51F6N2O11S3+ — CID 73173780

IUPAC6-[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
SMILESCC1(CCCCS(=O)(=O)O)C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)N(CCCCS(=O)(=O)O)c2cc(F)cc(F)c21
InChIInChI=1S/C41H50F6N2O11S3/c1-40(18-8-12-22-61(52,53)54)30(48(20-11-14-24-63(58,59)60)29-26-27(42)25-28(43)33(29)40)15-5-3-6-16-31-41(2,19-9-13-23-62(55,56)57)34-35(44)36(45)37(46)38(47)39(34)49(31)21-10-4-7-17-32(50)51/h3,5-6,15-16,25-26H,4,7-14,17-24H2,1-2H3,(H3-,50,51,52,53,54,55,56,57,58,59,60)/p+1
InChIKeyYUCNSLVEVPHHIF-UHFFFAOYSA-O
MW958.05 g/mol
LogP8.08
Rot. Bonds24

About 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

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 (PubChem CID 73173780) has the molecular formula C41H51F6N2O11S3+ and a molecular weight of 958.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID73173780
Molecular FormulaC41H51F6N2O11S3+
Molecular Weight958.05 g/mol
Exact Mass957.26
IUPAC Name6-[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
SMILESCC1(CCCCS(=O)(=O)O)C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)N(CCCCS(=O)(=O)O)c2cc(F)cc(F)c21
InChIInChI=1S/C41H50F6N2O11S3/c1-40(18-8-12-22-61(52,53)54)30(48(20-11-14-24-63(58,59)60)29-26-27(42)25-28(43)33(29)40)15-5-3-6-16-31-41(2,19-9-13-23-62(55,56)57)34-35(44)36(45)37(46)38(47)39(34)49(31)21-10-4-7-17-32(50)51/h3,5-6,15-16,25-26H,4,7-14,17-24H2,1-2H3,(H3-,50,51,52,53,54,55,56,57,58,59,60)/p+1
InChIKeyYUCNSLVEVPHHIF-UHFFFAOYSA-O
XLogP8.08
TPSA206.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.05
LogP ≤ 58.08
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-[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 with MolForge

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Related Compounds

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-[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
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-[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
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-[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
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
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-[(2E)-4,7-difluoro-2-[(2E,4E)-5-[6-fluoro-1-(4-methoxysulfonylbutyl)quinolin-1-ium-2-yl]penta-2,4-dienylidene]-3,5,6-trimethyl-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
CID 143619378
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
6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 147304276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CCCCS(=O)(=O)O)C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=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-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid?
The InChIKey is YUCNSLVEVPHHIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H50F6N2O11S3/c1-40(18-8-12-22-61(52,53)54)30(48(20-11-14-24-63(58,59)60)29-26-27(42)25-28(43)33(29)40)15-5-3-6-16-31-41(2,19-9-13-23-62(55,56)57)34-35(44)36(45)37(46)38(47)39(34)49(31)21-10-4-7-17-32(50)51/h3,5-6,15-16,25-26H,4,7-14,17-24H2,1-2H3,(H3-,50,51,52,53,54,55,56,57,58,59,60)/p+1.
What are the key properties of 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?
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 has a molecular weight of 958.05 g/mol, XLogP of 8.08, 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-2-ylidene]penta-1,3-dienyl]-4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 73173780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).