potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

C47H42KN4O14S2+ — CID 101462579

IUPACpotassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCC1(C)C(=CC=CC2=[N+](Cc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)c2ccc(S(=O)(=O)O)cc21.[K+]
InChIInChI=1S/C47H42N4O14S2.K/c1-46(2)34-24-32(66(58,59)60)16-18-36(34)48(26-28-8-12-30(13-9-28)44(56)64-50-40(52)20-21-41(50)53)38(46)6-5-7-39-47(3,4)35-25-33(67(61,62)63)17-19-37(35)49(39)27-29-10-14-31(15-11-29)45(57)65-51-42(54)22-23-43(51)55;/h5-19,24-25H,20-23,26-27H2,1-4H3,(H-,58,59,60,61,62,63);/q;+1
InChIKeyTUXNRANSKRCQEG-UHFFFAOYSA-N
MW990.10 g/mol
LogP2.30
Rot. Bonds12

About potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate

potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 101462579) has the molecular formula C47H42KN4O14S2+ and a molecular weight of 990.10 g/mol. Its IUPAC name is potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Namepotassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
PubChem CID101462579
Molecular FormulaC47H42KN4O14S2+
Molecular Weight990.10 g/mol
Exact Mass989.18
IUPAC Namepotassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCC1(C)C(=CC=CC2=[N+](Cc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)c2ccc(S(=O)(=O)O)cc21.[K+]
InChIInChI=1S/C47H42N4O14S2.K/c1-46(2)34-24-32(66(58,59)60)16-18-36(34)48(26-28-8-12-30(13-9-28)44(56)64-50-40(52)20-21-41(50)53)38(46)6-5-7-39-47(3,4)35-25-33(67(61,62)63)17-19-37(35)49(39)27-29-10-14-31(15-11-29)45(57)65-51-42(54)22-23-43(51)55;/h5-19,24-25H,20-23,26-27H2,1-4H3,(H-,58,59,60,61,62,63);/q;+1
InChIKeyTUXNRANSKRCQEG-UHFFFAOYSA-N
XLogP2.30
TPSA245.18 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.10
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate with MolForge

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Related Compounds

(2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 87871108
dipotassium;1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 101003870
1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 73006229
(2Z)-1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[(E)-3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 11557118
dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 59576257
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 135797802
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
potassium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
CID 154731801
1-[(4-carboxyphenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-carboxyphenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 177384292
1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 4188040
2-[7-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 160842093
potassium (2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 164664142

Frequently Asked Questions

What is the IUPAC name of potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The IUPAC name of potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 101462579) is potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The canonical SMILES for potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is CC1(C)C(=CC=CC2=[N+](Cc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)c2ccc(S(=O)(=O)O)cc21.[K+].
What is the InChIKey of potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The InChIKey is TUXNRANSKRCQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N4O14S2.K/c1-46(2)34-24-32(66(58,59)60)16-18-36(34)48(26-28-8-12-30(13-9-28)44(56)64-50-40(52)20-21-41(50)53)38(46)6-5-7-39-47(3,4)35-25-33(67(61,62)63)17-19-37(35)49(39)27-29-10-14-31(15-11-29)45(57)65-51-42(54)22-23-43(51)55;/h5-19,24-25H,20-23,26-27H2,1-4H3,(H-,58,59,60,61,62,63);/q;+1.
What are the key properties of potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate?
potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 990.10 g/mol, XLogP of 2.30, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 101462579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).