6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid

C34H43N2O11S3+ — CID 10033022

IUPAC6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C34H42N2O11S3/c1-33(2)27-23-25(50(45,46)47)16-18-29(27)36(20-10-11-21-48(39,40)41)31(33)13-7-4-6-12-30-34(3,19-9-5-8-14-32(37)38)26-22-24(49(42,43)44)15-17-28(26)35-30/h4,6-7,12-13,15-18,22-23H,5,8-11,14,19-21H2,1-3H3,(H4,37,38,39,40,41,42,43,44,45,46,47)/p+1
InChIKeyUBTTXTQCGNYCEM-UHFFFAOYSA-O
MW751.92 g/mol
LogP5.64
Rot. Bonds16

About 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid (PubChem CID 10033022) has the molecular formula C34H43N2O11S3+ and a molecular weight of 751.92 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
PubChem CID10033022
Molecular FormulaC34H43N2O11S3+
Molecular Weight751.92 g/mol
Exact Mass751.20
IUPAC Name6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
SMILESCC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C34H42N2O11S3/c1-33(2)27-23-25(50(45,46)47)16-18-29(27)36(20-10-11-21-48(39,40)41)31(33)13-7-4-6-12-30-34(3,19-9-5-8-14-32(37)38)26-22-24(49(42,43)44)15-17-28(26)35-30/h4,6-7,12-13,15-18,22-23H,5,8-11,14,19-21H2,1-3H3,(H4,37,38,39,40,41,42,43,44,45,46,47)/p+1
InChIKeyUBTTXTQCGNYCEM-UHFFFAOYSA-O
XLogP5.64
TPSA215.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.92
LogP ≤ 55.64
H-Bond Donors ≤ 55
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-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid with MolForge

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Related Compounds

(2E)-2-[(E)-3-[3,3-dimethyl-1-[6-oxo-6-[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butyl]amino]hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 44447107
6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid chloride
CID 155568092
1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 15460418
Cy5 NHS Ester
CID 126969923
2-{(1e,3z,5e,7e)-7-[3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-1,3-Dihydro-2h-Indol-2-Ylidene]-4-Methylhepta-1,3,5-Trien-1-Yl}-3,3-Dimethyl-5-Sulfo-1-(2-Sulfoethyl)-3h-Indolium
CID 10123544
(2Z)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 49867718
2-[(1E,3E,5Z)-5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-ethyl-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-6-sulfonate
CID 118734323
Tetrasulfocyanine acid
CID 136234288
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
2-(3-(1-carboxypentyl-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt
CID 145712316
3h-indolium, 2-((1e,3e,5e)-5-(1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-2h-indol-2-ylidene)-1,3-pentadien-1-yl)-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt
CID 145712318
3h-indolium, 2-(7-(1,3-dihydro-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2h-indol-2-ylidene)-1,3,5-heptatrienyl)-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-, hydroxide, inner salt, tripotassium salt
CID 169438962

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid (CID 10033022) is 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)O)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
The InChIKey is UBTTXTQCGNYCEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H42N2O11S3/c1-33(2)27-23-25(50(45,46)47)16-18-29(27)36(20-10-11-21-48(39,40)41)31(33)13-7-4-6-12-30-34(3,19-9-5-8-14-32(37)38)26-22-24(49(42,43)44)15-17-28(26)35-30/h4,6-7,12-13,15-18,22-23H,5,8-11,14,19-21H2,1-3H3,(H4,37,38,39,40,41,42,43,44,45,46,47)/p+1.
What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid has a molecular weight of 751.92 g/mol, XLogP of 5.64, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid is sourced from PubChem (CID 10033022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).