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

C41H49F8N2O11S3+ — CID 11998556

IUPAC6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C41H48F8N2O11S3/c1-40(18-8-12-22-63(54,55)56)25(50(20-10-4-7-17-27(52)53)38-28(40)30(42)32(44)34(46)36(38)48)15-5-3-6-16-26-41(2,19-9-13-23-64(57,58)59)29-31(43)33(45)35(47)37(49)39(29)51(26)21-11-14-24-65(60,61)62/h3,5-6,15-16H,4,7-14,17-24H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1
InChIKeyIYYDVFABAXHQEO-UHFFFAOYSA-O
MW994.03 g/mol
LogP8.36
Rot. Bonds24

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

6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid (PubChem CID 11998556) has the molecular formula C41H49F8N2O11S3+ and a molecular weight of 994.03 g/mol. Its IUPAC name is 6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid
PubChem CID11998556
Molecular FormulaC41H49F8N2O11S3+
Molecular Weight994.03 g/mol
Exact Mass993.24
IUPAC Name6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C41H48F8N2O11S3/c1-40(18-8-12-22-63(54,55)56)25(50(20-10-4-7-17-27(52)53)38-28(40)30(42)32(44)34(46)36(38)48)15-5-3-6-16-26-41(2,19-9-13-23-64(57,58)59)29-31(43)33(45)35(47)37(49)39(29)51(26)21-11-14-24-65(60,61)62/h3,5-6,15-16H,4,7-14,17-24H2,1-2H3,(H3-,52,53,54,55,56,57,58,59,60,61,62)/p+1
InChIKeyIYYDVFABAXHQEO-UHFFFAOYSA-O
XLogP8.36
TPSA206.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.03
LogP ≤ 58.36
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-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid (CID 11998556) is 6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]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)c3c(F)c(F)c(F)c(F)c3C2(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-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?
The InChIKey is IYYDVFABAXHQEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H48F8N2O11S3/c1-40(18-8-12-22-63(54,55)56)25(50(20-10-4-7-17-27(52)53)38-28(40)30(42)32(44)34(46)36(38)48)15-5-3-6-16-26-41(2,19-9-13-23-64(57,58)59)29-31(43)33(45)35(47)37(49)39(29)51(26)21-11-14-24-65(60,61)62/h3,5-6,15-16H,4,7-14,17-24H2,1-2H3,(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-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid?
6-[4,5,6,7-tetrafluoro-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid has a molecular weight of 994.03 g/mol, XLogP of 8.36, 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-3-(4-sulfobutyl)-2-[(1E,3E,5E)-5-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 11998556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).