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

C37H49N2O14S4+ — CID 10373448

IUPAC6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C37H48N2O14S4/c1-36(20-9-11-23-54(42,43)44)29-25-27(56(48,49)50)16-18-31(29)38-33(36)13-5-3-6-14-34-37(2,21-8-4-7-15-35(40)41)30-26-28(57(51,52)53)17-19-32(30)39(34)22-10-12-24-55(45,46)47/h3,5-6,13-14,16-19,25-26H,4,7-12,15,20-24H2,1-2H3,(H5,40,41,42,43,44,45,46,47,48,49,50,51,52,53)/p+1
InChIKeyNHRAAIROOLGLAD-UHFFFAOYSA-O
MW874.07 g/mol
LogP5.68
Rot. Bonds21

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

6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid (PubChem CID 10373448) has the molecular formula C37H49N2O14S4+ and a molecular weight of 874.07 g/mol. Its IUPAC name is 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid
PubChem CID10373448
Molecular FormulaC37H49N2O14S4+
Molecular Weight874.07 g/mol
Exact Mass873.21
IUPAC Name6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C37H48N2O14S4/c1-36(20-9-11-23-54(42,43)44)29-25-27(56(48,49)50)16-18-31(29)38-33(36)13-5-3-6-14-34-37(2,21-8-4-7-15-35(40)41)30-26-28(57(51,52)53)17-19-32(30)39(34)22-10-12-24-55(45,46)47/h3,5-6,13-14,16-19,25-26H,4,7-12,15,20-24H2,1-2H3,(H5,40,41,42,43,44,45,46,47,48,49,50,51,52,53)/p+1
InChIKeyNHRAAIROOLGLAD-UHFFFAOYSA-O
XLogP5.68
TPSA269.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.07
LogP ≤ 55.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid with MolForge

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Related Compounds

Tetrasulfocyanine(3-)
CID 44629461
3H-Indolium, 2-(7-(1,3-dihydro-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-2H-indol-2-ylidene)-4-methyl-1,3,5-heptatrien-1-yl)-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-, inner salt
CID 44147472
(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
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid?
The IUPAC name of 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid (CID 10373448) is 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid.
What is the SMILES notation for 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid?
The canonical SMILES for 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid is CC1(CCCCCC(=O)O)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid?
The InChIKey is NHRAAIROOLGLAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48N2O14S4/c1-36(20-9-11-23-54(42,43)44)29-25-27(56(48,49)50)16-18-31(29)38-33(36)13-5-3-6-14-34-37(2,21-8-4-7-15-35(40)41)30-26-28(57(51,52)53)17-19-32(30)39(34)22-10-12-24-55(45,46)47/h3,5-6,13-14,16-19,25-26H,4,7-12,15,20-24H2,1-2H3,(H5,40,41,42,43,44,45,46,47,48,49,50,51,52,53)/p+1.
What are the key properties of 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid?
6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid has a molecular weight of 874.07 g/mol, XLogP of 5.68, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1H-indol-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-(4-sulfobutyl)indol-1-ium-3-yl]hexanoic acid is sourced from PubChem (CID 10373448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).