1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C40H49N4O6S+ — CID 87486822

IUPAC1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCCCC(N1/C(=C/C=C/C=C/C2=[N+](CCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)S(=O)(=O)O
InChIInChI=1S/C40H48N4O6S/c1-6-16-38(51(48,49)50)44-32-20-13-11-18-30(32)40(4,5)34(44)22-9-7-8-21-33-39(2,3)29-17-10-12-19-31(29)42(33)27-15-14-23-35(45)41-26-28-43-36(46)24-25-37(43)47/h7-13,17-22,24-25,38H,6,14-16,23,26-28H2,1-5H3,(H-,41,45,48,49,50)/p+1
InChIKeyPYOUTFLQODOVID-UHFFFAOYSA-O
MW713.92 g/mol
LogP6.08
Rot. Bonds15

About 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 87486822) has the molecular formula C40H49N4O6S+ and a molecular weight of 713.92 g/mol. Its IUPAC name is 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
PubChem CID87486822
Molecular FormulaC40H49N4O6S+
Molecular Weight713.92 g/mol
Exact Mass713.34
IUPAC Name1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
SMILESCCCC(N1/C(=C/C=C/C=C/C2=[N+](CCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)S(=O)(=O)O
InChIInChI=1S/C40H48N4O6S/c1-6-16-38(51(48,49)50)44-32-20-13-11-18-30(32)40(4,5)34(44)22-9-7-8-21-33-39(2,3)29-17-10-12-19-31(29)42(33)27-15-14-23-35(45)41-26-28-43-36(46)24-25-37(43)47/h7-13,17-22,24-25,38H,6,14-16,23,26-28H2,1-5H3,(H-,41,45,48,49,50)/p+1
InChIKeyPYOUTFLQODOVID-UHFFFAOYSA-O
XLogP6.08
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid with MolForge

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Related Compounds

(2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid
CID 10417388
3-[2-[(1E,3E,5E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 131953011
4-[(2E)-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10394977
(2E)-2-[(E)-3-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 10055120
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide
CID 71581548
(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 10259074
3-[2-[(1E,3E,5E,7E)-7-[5-[[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 140812249
N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
CID 59027358
2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 164886380
3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-(7-methyloctylamino)-6-oxohexyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 176787345
1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 163285572
2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonic acid
CID 91401688

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 87486822) is 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CCCC(N1/C(=C/C=C/C=C/C2=[N+](CCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)S(=O)(=O)O.
What is the InChIKey of 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
The InChIKey is PYOUTFLQODOVID-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H48N4O6S/c1-6-16-38(51(48,49)50)44-32-20-13-11-18-30(32)40(4,5)34(44)22-9-7-8-21-33-39(2,3)29-17-10-12-19-31(29)42(33)27-15-14-23-35(45)41-26-28-43-36(46)24-25-37(43)47/h7-13,17-22,24-25,38H,6,14-16,23,26-28H2,1-5H3,(H-,41,45,48,49,50)/p+1.
What are the key properties of 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?
1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 713.92 g/mol, XLogP of 6.08, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(2E,4E)-5-[1-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 87486822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).