3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)

C42H48N4O8S2 — CID 139261562

IUPAC3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)
SMILESCC1(C)C(=CC2C(=O)C(C=C3N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)C2=O)N(CCCS(=O)(=O)[O-])c2ccccc21.c1cc[nH+]cc1.c1cc[nH+]cc1
InChIInChI=1S/C32H38N2O8S2.2C5H5N/c1-31(2)23-11-5-7-13-25(23)33(15-9-17-43(37,38)39)27(31)19-21-29(35)22(30(21)36)20-28-32(3,4)24-12-6-8-14-26(24)34(28)16-10-18-44(40,41)42;2*1-2-4-6-5-3-1/h5-8,11-14,19-22H,9-10,15-18H2,1-4H3,(H,37,38,39)(H,40,41,42);2*1-5H
InChIKeyXAGMMUDCQMQOJU-UHFFFAOYSA-N
MW801.00 g/mol
LogP4.61
Rot. Bonds10

About 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)

3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium) (PubChem CID 139261562) has the molecular formula C42H48N4O8S2 and a molecular weight of 801.00 g/mol. Its IUPAC name is 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium).

Molecular Properties

Compound Name3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)
PubChem CID139261562
Molecular FormulaC42H48N4O8S2
Molecular Weight801.00 g/mol
Exact Mass800.29
IUPAC Name3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)
SMILESCC1(C)C(=CC2C(=O)C(C=C3N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)C2=O)N(CCCS(=O)(=O)[O-])c2ccccc21.c1cc[nH+]cc1.c1cc[nH+]cc1
InChIInChI=1S/C32H38N2O8S2.2C5H5N/c1-31(2)23-11-5-7-13-25(23)33(15-9-17-43(37,38)39)27(31)19-21-29(35)22(30(21)36)20-28-32(3,4)24-12-6-8-14-26(24)34(28)16-10-18-44(40,41)42;2*1-2-4-6-5-3-1/h5-8,11-14,19-22H,9-10,15-18H2,1-4H3,(H,37,38,39)(H,40,41,42);2*1-5H
InChIKeyXAGMMUDCQMQOJU-UHFFFAOYSA-N
XLogP4.61
TPSA183.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.00
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium) with MolForge

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Related Compounds

2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
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CID 163321760
6-[(2E)-2-[[3-[(Z)-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57322122
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632
3-(3,3-dimethyl-2-propa-1,2-dienylideneindol-1-yl)propane-1-sulfonate
CID 59809422
3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59088417
2-[(2E)-2-[(2E)-2-[(3E)-2-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(2-sulfonatoethyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonate
CID 58650757
sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 77282677
potassium 4-[(2E)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
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CID 131952952
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CID 58700813
3-[(2E)-2-[[2-hydroxy-4-oxo-3-[(E)-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]cyclobut-2-en-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonic acid
CID 177450144

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)?
The IUPAC name of 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium) (CID 139261562) is 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium).
What is the SMILES notation for 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)?
The canonical SMILES for 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium) is CC1(C)C(=CC2C(=O)C(C=C3N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)C2=O)N(CCCS(=O)(=O)[O-])c2ccccc21.c1cc[nH+]cc1.c1cc[nH+]cc1.
What is the InChIKey of 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)?
The InChIKey is XAGMMUDCQMQOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O8S2.2C5H5N/c1-31(2)23-11-5-7-13-25(23)33(15-9-17-43(37,38)39)27(31)19-21-29(35)22(30(21)36)20-28-32(3,4)24-12-6-8-14-26(24)34(28)16-10-18-44(40,41)42;2*1-2-4-6-5-3-1/h5-8,11-14,19-22H,9-10,15-18H2,1-4H3,(H,37,38,39)(H,40,41,42);2*1-5H.
What are the key properties of 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)?
3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium) has a molecular weight of 801.00 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium) is sourced from PubChem (CID 139261562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).