(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

C49H44N6O17S2 — CID 6475620

IUPAC(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O.O=C1C=C(O)/C(=N\Nc2ccc(/C=C/c3ccc(N/N=C4/C(O)=CC(=O)C=C4C(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(C(=O)O)=C1
InChIInChI=1S/C28H20N4O14S2.C21H24N2O3/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36;1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15/h1-12,29-30,35-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46);5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,22,25,26)/b2-1+,31-25-,32-26+;
InChIKeySJURKCHZUKIBCI-JINHLZEGSA-N
MW1053.05 g/mol
LogP4.87
Rot. Bonds15

About (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (PubChem CID 6475620) has the molecular formula C49H44N6O17S2 and a molecular weight of 1053.05 g/mol. Its IUPAC name is (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
PubChem CID6475620
Molecular FormulaC49H44N6O17S2
Molecular Weight1053.05 g/mol
Exact Mass1052.22
IUPAC Name(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O.O=C1C=C(O)/C(=N\Nc2ccc(/C=C/c3ccc(N/N=C4/C(O)=CC(=O)C=C4C(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(C(=O)O)=C1
InChIInChI=1S/C28H20N4O14S2.C21H24N2O3/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36;1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15/h1-12,29-30,35-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46);5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,22,25,26)/b2-1+,31-25-,32-26+;
InChIKeySJURKCHZUKIBCI-JINHLZEGSA-N
XLogP4.87
TPSA378.65 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.05
LogP ≤ 54.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The IUPAC name of (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (CID 6475620) is (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O.O=C1C=C(O)/C(=N\Nc2ccc(/C=C/c3ccc(N/N=C4/C(O)=CC(=O)C=C4C(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C(C(=O)O)=C1.
What is the InChIKey of (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The InChIKey is SJURKCHZUKIBCI-JINHLZEGSA-N. The full InChI is InChI=1S/C28H20N4O14S2.C21H24N2O3/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36;1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15/h1-12,29-30,35-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46);5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,22,25,26)/b2-1+,31-25-,32-26+;.
What are the key properties of (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
(6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione has a molecular weight of 1053.05 g/mol, XLogP of 4.87, 15 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[4-[(E)-2-[4-[(2Z)-2-(2-carboxy-6-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]-5-hydroxy-3-oxocyclohexa-1,4-diene-1-carboxylic acid;1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 6475620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).