(2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid

C50H72N7O16S3+ — CID 24815104

IUPAC(2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid
SMILESCC1=NN(CCCS(=O)(=O)O)/C2=C/C=C\C=C/C3=[N+](CCCCCC(=O)NC(C(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)CCCCNC(=O)CCC12C)c1ccc(S(=O)(=O)O)cc1C3(C)CCCS(=O)(=O)O
InChIInChI=1S/C50H71N7O16S3/c1-36-49(2)28-26-43(58)51-29-13-11-17-39(48(63)52-30-12-5-10-21-47(62)73-57-45(60)24-25-46(57)61)53-44(59)20-9-6-14-31-55-40-23-22-37(76(70,71)72)35-38(40)50(3,27-15-33-74(64,65)66)41(55)18-7-4-8-19-42(49)56(54-36)32-16-34-75(67,68)69/h4,7-8,18-19,22-23,35,39H,5-6,9-17,20-21,24-34H2,1-3H3,(H5-,51,52,53,58,59,63,64,65,66,67,68,69,70,71,72)/p+1
InChIKeyWNOUMUUUFSNBOB-UHFFFAOYSA-O
MW1123.36 g/mol
LogP4.34
Rot. Bonds17

About (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid

(2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid (PubChem CID 24815104) has the molecular formula C50H72N7O16S3+ and a molecular weight of 1123.36 g/mol. Its IUPAC name is (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid.

Molecular Properties

Compound Name(2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid
PubChem CID24815104
Molecular FormulaC50H72N7O16S3+
Molecular Weight1123.36 g/mol
Exact Mass1122.42
IUPAC Name(2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid
SMILESCC1=NN(CCCS(=O)(=O)O)/C2=C/C=C\C=C/C3=[N+](CCCCCC(=O)NC(C(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)CCCCNC(=O)CCC12C)c1ccc(S(=O)(=O)O)cc1C3(C)CCCS(=O)(=O)O
InChIInChI=1S/C50H71N7O16S3/c1-36-49(2)28-26-43(58)51-29-13-11-17-39(48(63)52-30-12-5-10-21-47(62)73-57-45(60)24-25-46(57)61)53-44(59)20-9-6-14-31-55-40-23-22-37(76(70,71)72)35-38(40)50(3,27-15-33-74(64,65)66)41(55)18-7-4-8-19-42(49)56(54-36)32-16-34-75(67,68)69/h4,7-8,18-19,22-23,35,39H,5-6,9-17,20-21,24-34H2,1-3H3,(H5-,51,52,53,58,59,63,64,65,66,67,68,69,70,71,72)/p+1
InChIKeyWNOUMUUUFSNBOB-UHFFFAOYSA-O
XLogP4.34
TPSA332.70 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.36
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid with MolForge

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Related Compounds

Cy5 NHS Ester
CID 126969923
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 4363340
2-((1E,3E,5E)-5-(1-(6-((2,5-dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811032
8,51-Bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid
CID 146767134
8,51-Bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,28,31,37,51-hexaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid
CID 173560546
(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 6029646
2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid
CID 25183993
2-[(Z)-[3-[(Z)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid
CID 49801551
2-[3-[1-[6-(2,5-Dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 4179817
(2E)-2-[(2E,4E)-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 6080475
(2Z)-2-[(2E,4E,6E)-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
CID 11621940
(2Z)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 16039630

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid?
The IUPAC name of (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid (CID 24815104) is (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid.
What is the SMILES notation for (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid?
The canonical SMILES for (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid is CC1=NN(CCCS(=O)(=O)O)/C2=C/C=C\C=C/C3=[N+](CCCCCC(=O)NC(C(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)CCCCNC(=O)CCC12C)c1ccc(S(=O)(=O)O)cc1C3(C)CCCS(=O)(=O)O.
What is the InChIKey of (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid?
The InChIKey is WNOUMUUUFSNBOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H71N7O16S3/c1-36-49(2)28-26-43(58)51-29-13-11-17-39(48(63)52-30-12-5-10-21-47(62)73-57-45(60)24-25-46(57)61)53-44(59)20-9-6-14-31-55-40-23-22-37(76(70,71)72)35-38(40)50(3,27-15-33-74(64,65)66)41(55)18-7-4-8-19-42(49)56(54-36)32-16-34-75(67,68)69/h4,7-8,18-19,22-23,35,39H,5-6,9-17,20-21,24-34H2,1-3H3,(H5-,51,52,53,58,59,63,64,65,66,67,68,69,70,71,72)/p+1.
What are the key properties of (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid?
(2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid has a molecular weight of 1123.36 g/mol, XLogP of 4.34, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-20-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-10,11,35-trimethyl-14,22-dioxo-8,35-bis(3-sulfopropyl)-8,9,15,21-tetraza-28-azoniatetracyclo[26.7.0.07,11.029,34]pentatriaconta-1(28),2,4,6,9,29(34),30,32-octaene-32-sulfonic acid is sourced from PubChem (CID 24815104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).