6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

C45H55F3N3O16S4+ — CID 86287855

IUPAC6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
SMILESCC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C45H54F3N3O16S4/c1-42(2)33-25-31(70(62,63)64)13-15-35(33)50(20-8-22-68(56,57)58)37(42)17-11-29-24-30(28-44(27-29,40(54)45(46,47)48)41(55)49-19-7-5-6-10-39(52)53)12-18-38-43(3,4)34-26-32(71(65,66)67)14-16-36(34)51(38)21-9-23-69(59,60)61/h11-18,24-26H,5-10,19-23,27-28H2,1-4H3,(H5-,49,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1
InChIKeyKIEAWDHOWRKFQQ-UHFFFAOYSA-O
MW1079.20 g/mol
LogP5.88
Rot. Bonds21

About 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (PubChem CID 86287855) has the molecular formula C45H55F3N3O16S4+ and a molecular weight of 1079.20 g/mol. Its IUPAC name is 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
PubChem CID86287855
Molecular FormulaC45H55F3N3O16S4+
Molecular Weight1079.20 g/mol
Exact Mass1078.24
IUPAC Name6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
SMILESCC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C45H54F3N3O16S4/c1-42(2)33-25-31(70(62,63)64)13-15-35(33)50(20-8-22-68(56,57)58)37(42)17-11-29-24-30(28-44(27-29,40(54)45(46,47)48)41(55)49-19-7-5-6-10-39(52)53)12-18-38-43(3,4)34-26-32(71(65,66)67)14-16-36(34)51(38)21-9-23-69(59,60)61/h11-18,24-26H,5-10,19-23,27-28H2,1-4H3,(H5-,49,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1
InChIKeyKIEAWDHOWRKFQQ-UHFFFAOYSA-O
XLogP5.88
TPSA307.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001079.20
LogP ≤ 55.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91827770
1-(6-((3-azidopropyl)amino)-6-oxohexyl)-2-((1E,3E)-5-((E)-3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indolin-2-ylidene)penta-1,3-dien-1-yl)-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 121486725
Sulfo-Cyanine 3 Carboxylic Acid
CID 126969904
Sulfo-Cy5-Azide
CID 136374343
Sulfo-Cy5-Azide (Jena Bioscience)
CID 137139919
C31H38N2O8S2
CID 176447594
6-[4,5,6,7-tetrafluoro-3-methyl-2-[(1E,3E,5E)-5-[3-methyl-1,3-bis(4-sulfobutyl)-5-(trifluoromethylsulfonyl)indol-2-ylidene]penta-1,3-dienyl]-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 11998801
CypHer5
CID 44140615

Frequently Asked Questions

What is the IUPAC name of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (CID 86287855) is 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is CC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?
The InChIKey is KIEAWDHOWRKFQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H54F3N3O16S4/c1-42(2)33-25-31(70(62,63)64)13-15-35(33)50(20-8-22-68(56,57)58)37(42)17-11-29-24-30(28-44(27-29,40(54)45(46,47)48)41(55)49-19-7-5-6-10-39(52)53)12-18-38-43(3,4)34-26-32(71(65,66)67)14-16-36(34)51(38)21-9-23-69(59,60)61/h11-18,24-26H,5-10,19-23,27-28H2,1-4H3,(H5-,49,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1.
What are the key properties of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?
6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid has a molecular weight of 1079.20 g/mol, XLogP of 5.88, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 86287855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).