(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C54H80N4O35P5S4+ — CID 158019914

IUPAC(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCOC(=O)C(CC(=O)CCCCCC3(C)/C(=C\C=C\C4=[N+](CCCS(=O)(=O)O)c5ccccc5C4(C)C)N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc43)CS(=O)(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C54H79N4O35P5S4/c1-37-34-58(52(63)55-50(37)61)49-33-45(60)46(89-49)35-88-95(66,67)91-97(70,71)93-98(72,73)92-96(68,69)90-94(64,65)87-28-13-6-5-12-27-86-51(62)38(36-101(80,81)82)31-39(59)17-8-7-11-24-54(4)42-32-40(102(83,84)85)22-23-44(42)57(26-16-30-100(77,78)79)48(54)21-14-20-47-53(2,3)41-18-9-10-19-43(41)56(47)25-15-29-99(74,75)76/h9-10,14,18-23,32,34,38,45-46,49,60H,5-8,11-13,15-17,24-31,33,35-36H2,1-4H3,(H9-,55,61,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1/t38?,45-,46-,49-,54?/m1/s1
InChIKeyYOBIQNIYDILDFG-NRTBGIOUSA-O
MW1628.37 g/mol
LogP5.71
Rot. Bonds42

About (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 158019914) has the molecular formula C54H80N4O35P5S4+ and a molecular weight of 1628.37 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
PubChem CID158019914
Molecular FormulaC54H80N4O35P5S4+
Molecular Weight1628.37 g/mol
Exact Mass1627.22
IUPAC Name(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
SMILESCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCOC(=O)C(CC(=O)CCCCCC3(C)/C(=C\C=C\C4=[N+](CCCS(=O)(=O)O)c5ccccc5C4(C)C)N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc43)CS(=O)(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C54H79N4O35P5S4/c1-37-34-58(52(63)55-50(37)61)49-33-45(60)46(89-49)35-88-95(66,67)91-97(70,71)93-98(72,73)92-96(68,69)90-94(64,65)87-28-13-6-5-12-27-86-51(62)38(36-101(80,81)82)31-39(59)17-8-7-11-24-54(4)42-32-40(102(83,84)85)22-23-44(42)57(26-16-30-100(77,78)79)48(54)21-14-20-47-53(2,3)41-18-9-10-19-43(41)56(47)25-15-29-99(74,75)76/h9-10,14,18-23,32,34,38,45-46,49,60H,5-8,11-13,15-17,24-31,33,35-36H2,1-4H3,(H9-,55,61,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1/t38?,45-,46-,49-,54?/m1/s1
InChIKeyYOBIQNIYDILDFG-NRTBGIOUSA-O
XLogP5.71
TPSA593.30 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds42
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001628.37
LogP ≤ 55.71
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid with MolForge

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Related Compounds

(2E)-2-[(E)-3-[1-[6-[2-[2-[2-[2-[3-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 176519180
(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 157422653
2-[3-[3-[6-[2-[[hydroxy-[[hydroxy-[[hydroxy-[[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]methyl]phosphoryl]amino]ethylamino]-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90802134
2-[6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]-3-oxo-5-pentoxycarbonylhexane-1,6-disulfonic acid
CID 161306798
(2E)-1-ethyl-2-[(2E,4E)-5-[1-[3-[5-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxyamino]-5-oxopentyl]sulfanylpropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 24815609
3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
CID 123831950
6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990
3-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 172639584
6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123626197
6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303793
2-[3-[1-[6-[[(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 171363548
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(6-methyl-5-oxoheptyl)-1-(3-sulfopropyl)indole-5-sulfonic acid;ethane
CID 170621430

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
The IUPAC name of (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 158019914) is (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.
What is the SMILES notation for (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
The canonical SMILES for (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCOC(=O)C(CC(=O)CCCCCC3(C)/C(=C\C=C\C4=[N+](CCCS(=O)(=O)O)c5ccccc5C4(C)C)N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc43)CS(=O)(=O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
The InChIKey is YOBIQNIYDILDFG-NRTBGIOUSA-O. The full InChI is InChI=1S/C54H79N4O35P5S4/c1-37-34-58(52(63)55-50(37)61)49-33-45(60)46(89-49)35-88-95(66,67)91-97(70,71)93-98(72,73)92-96(68,69)90-94(64,65)87-28-13-6-5-12-27-86-51(62)38(36-101(80,81)82)31-39(59)17-8-7-11-24-54(4)42-32-40(102(83,84)85)22-23-44(42)57(26-16-30-100(77,78)79)48(54)21-14-20-47-53(2,3)41-18-9-10-19-43(41)56(47)25-15-29-99(74,75)76/h9-10,14,18-23,32,34,38,45-46,49,60H,5-8,11-13,15-17,24-31,33,35-36H2,1-4H3,(H9-,55,61,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1/t38?,45-,46-,49-,54?/m1/s1.
What are the key properties of (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid?
(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1628.37 g/mol, XLogP of 5.71, 42 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[9-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexoxy]-6,9-dioxo-8-(sulfomethyl)nonyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 158019914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).