dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

C74H69K2N6O13S2+ — CID 58681473

IUPACdipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCc4ccc(CNC(=O)c5ccc(CN6/C(=C\C=C\C=C\C7=[N+](Cc8ccc(C(=O)O)cc8)c8ccc(S(=O)(=O)[O-])cc8C7(C)C)C(C)(C)c7cc(SOO[O-])ccc76)cc5)cc4)cc3[CH-]OO)c3ccc(=[N+](C)C)cc-3oc2c1.[K+].[K+]
InChIInChI=1S/C74H70N6O13S2.2K/c1-73(2)61-39-56(94-93-92-86)29-34-63(61)79(67(73)12-10-9-11-13-68-74(3,4)62-40-57(95(87,88)89)30-35-64(62)80(68)44-49-20-24-51(25-21-49)72(83)84)43-48-18-22-50(23-19-48)70(81)75-41-46-14-16-47(17-15-46)42-76-71(82)52-26-31-58(53(36-52)45-90-85)69-59-32-27-54(77(5)6)37-65(59)91-66-38-55(78(7)8)28-33-60(66)69;;/h9-40,45H,41-44H2,1-8H3,(H5-,75,76,81,82,83,84,85,86,87,88,89);;/q;2*+1/p-1
InChIKeyFZJRAGJTNNCEHF-UHFFFAOYSA-M
MW1392.72 g/mol
LogP5.57
Rot. Bonds22

About dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 58681473) has the molecular formula C74H69K2N6O13S2+ and a molecular weight of 1392.72 g/mol. Its IUPAC name is dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Namedipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
PubChem CID58681473
Molecular FormulaC74H69K2N6O13S2+
Molecular Weight1392.72 g/mol
Exact Mass1391.36
IUPAC Namedipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCc4ccc(CNC(=O)c5ccc(CN6/C(=C\C=C\C=C\C7=[N+](Cc8ccc(C(=O)O)cc8)c8ccc(S(=O)(=O)[O-])cc8C7(C)C)C(C)(C)c7cc(SOO[O-])ccc76)cc5)cc4)cc3[CH-]OO)c3ccc(=[N+](C)C)cc-3oc2c1.[K+].[K+]
InChIInChI=1S/C74H70N6O13S2.2K/c1-73(2)61-39-56(94-93-92-86)29-34-63(61)79(67(73)12-10-9-11-13-68-74(3,4)62-40-57(95(87,88)89)30-35-64(62)80(68)44-49-20-24-51(25-21-49)72(83)84)43-48-18-22-50(23-19-48)70(81)75-41-46-14-16-47(17-15-46)42-76-71(82)52-26-31-58(53(36-52)45-90-85)69-59-32-27-54(77(5)6)37-65(59)91-66-38-55(78(7)8)28-33-60(66)69;;/h9-40,45H,41-44H2,1-8H3,(H5-,75,76,81,82,83,84,85,86,87,88,89);;/q;2*+1/p-1
InChIKeyFZJRAGJTNNCEHF-UHFFFAOYSA-M
XLogP5.57
TPSA249.32 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.72
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate with MolForge

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Related Compounds

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
tripotassium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 59973264
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367
(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
disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 160977977
dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 59109255
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
4-[4-[[6-[2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 72530920
disodium;(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 140513808
1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 76824203
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[4-[(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-5-sulfoindol-3-yl]butanoylamino]hexanoic acid;(3S)-3-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2R)-3-carboxy-2-(8-pyrrolo[3,2-g][2,1,3]benzoselenadiazol-8-yloctanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxopentanoic acid;[9-[2-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 157359862
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The IUPAC name of dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 58681473) is dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The canonical SMILES for dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is CN(C)c1ccc2c(-c3ccc(C(=O)NCc4ccc(CNC(=O)c5ccc(CN6/C(=C\C=C\C=C\C7=[N+](Cc8ccc(C(=O)O)cc8)c8ccc(S(=O)(=O)[O-])cc8C7(C)C)C(C)(C)c7cc(SOO[O-])ccc76)cc5)cc4)cc3[CH-]OO)c3ccc(=[N+](C)C)cc-3oc2c1.[K+].[K+].
What is the InChIKey of dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The InChIKey is FZJRAGJTNNCEHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C74H70N6O13S2.2K/c1-73(2)61-39-56(94-93-92-86)29-34-63(61)79(67(73)12-10-9-11-13-68-74(3,4)62-40-57(95(87,88)89)30-35-64(62)80(68)44-49-20-24-51(25-21-49)72(83)84)43-48-18-22-50(23-19-48)70(81)75-41-46-14-16-47(17-15-46)42-76-71(82)52-26-31-58(53(36-52)45-90-85)69-59-32-27-54(77(5)6)37-65(59)91-66-38-55(78(7)8)28-33-60(66)69;;/h9-40,45H,41-44H2,1-8H3,(H5-,75,76,81,82,83,84,85,86,87,88,89);;/q;2*+1/p-1.
What are the key properties of dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?
dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 1392.72 g/mol, XLogP of 5.57, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-[(4-carboxyphenyl)methyl]-2-[(1E,3E,5Z)-5-[1-[[4-[[4-[[[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-3-(hydroperoxymethyl)benzoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 58681473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).