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

C36H41N3O10S2 — CID 118734323

IUPAC2-[(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
SMILESCCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C36H41N3O10S2/c1-6-37-28-18-16-24(50(43,44)45)22-27(28)36(5,21-11-14-34(42)49-39-32(40)19-20-33(39)41)31(37)13-10-8-9-12-30-35(3,4)26-17-15-25(51(46,47)48)23-29(26)38(30)7-2/h8-10,12-13,15-18,22-23H,6-7,11,14,19-21H2,1-5H3,(H-,43,44,45,46,47,48)
InChIKeyLWIMTAJBKNGQLB-UHFFFAOYSA-N
MW739.87 g/mol
LogP4.81
Rot. Bonds12

About 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

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 (PubChem CID 118734323) has the molecular formula C36H41N3O10S2 and a molecular weight of 739.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID118734323
Molecular FormulaC36H41N3O10S2
Molecular Weight739.87 g/mol
Exact Mass739.22
IUPAC Name2-[(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
SMILESCCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C36H41N3O10S2/c1-6-37-28-18-16-24(50(43,44)45)22-27(28)36(5,21-11-14-34(42)49-39-32(40)19-20-33(39)41)31(37)13-10-8-9-12-30-35(3,4)26-17-15-25(51(46,47)48)23-29(26)38(30)7-2/h8-10,12-13,15-18,22-23H,6-7,11,14,19-21H2,1-5H3,(H-,43,44,45,46,47,48)
InChIKeyLWIMTAJBKNGQLB-UHFFFAOYSA-N
XLogP4.81
TPSA181.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.87
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 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 with MolForge

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Launch Full Analysis

Related Compounds

Cy5 NHS Ester
CID 126969923
Cyanine dye 3
CID 136075751
Potassium;2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 4179816
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
Potassium 2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 50911994
3H-Indolium, 1-(6-((2,5-dioxo-1-pyrrolidinyl)oxy)-6-oxohexyl)-2-(5-(1-(6-((2,5-dioxo-1-pyrrolidinyl)oxy)-6-oxohexyl)-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 71315025
2-(5-(1-(5-(2,5-dioxo-pyrrolidin-1-yloxycarbonyl)-pentyl)-3,3-dimethyl-1,3-dihydro-indol-2-ylidene)-penta-1,3-dienyl)-3,3-dimethyl-1-(4-sulfobutyl)-4,5-dihydro-3h-indolium hydroxide, inner salt
CID 118705408
Cyanine 3 Monofunctional Hexanoic Acid Dye, Succinimidyl Ester, Potassium Salt 85%
CID 163284995
(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
3H-Indolium, 2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-, inner salt
CID 17758493
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 91811029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)ON2C(=O)CCC2=O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 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?
The InChIKey is LWIMTAJBKNGQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O10S2/c1-6-37-28-18-16-24(50(43,44)45)22-27(28)36(5,21-11-14-34(42)49-39-32(40)19-20-33(39)41)31(37)13-10-8-9-12-30-35(3,4)26-17-15-25(51(46,47)48)23-29(26)38(30)7-2/h8-10,12-13,15-18,22-23H,6-7,11,14,19-21H2,1-5H3,(H-,43,44,45,46,47,48).
What are the key properties of 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?
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 has a molecular weight of 739.87 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118734323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).