8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid

C49H36N6O23S6 — CID 5468227

IUPAC8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C49H36N6O23S6/c56-45-35(23-41(83(73,74)75)33-3-1-17-50-43(33)45)47(58)52-29-13-9-25(37(19-29)79(61,62)63)5-7-27-11-15-31(21-39(27)81(67,68)69)54-49(60)55-32-16-12-28(40(22-32)82(70,71)72)8-6-26-10-14-30(20-38(26)80(64,65)66)53-48(59)36-24-42(84(76,77)78)34-4-2-18-51-44(34)46(36)57/h1-24,56-57H,(H,52,58)(H,53,59)(H2,54,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b7-5+,8-6+
InChIKeyKRUYFDKZDBLDDU-KQQUZDAGSA-N
MW1269.25 g/mol
LogP6.16
Rot. Bonds16

About 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid

8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid (PubChem CID 5468227) has the molecular formula C49H36N6O23S6 and a molecular weight of 1269.25 g/mol. Its IUPAC name is 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
PubChem CID5468227
Molecular FormulaC49H36N6O23S6
Molecular Weight1269.25 g/mol
Exact Mass1268.02
IUPAC Name8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C49H36N6O23S6/c56-45-35(23-41(83(73,74)75)33-3-1-17-50-43(33)45)47(58)52-29-13-9-25(37(19-29)79(61,62)63)5-7-27-11-15-31(21-39(27)81(67,68)69)54-49(60)55-32-16-12-28(40(22-32)82(70,71)72)8-6-26-10-14-30(20-38(26)80(64,65)66)53-48(59)36-24-42(84(76,77)78)34-4-2-18-51-44(34)46(36)57/h1-24,56-57H,(H,52,58)(H,53,59)(H2,54,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b7-5+,8-6+
InChIKeyKRUYFDKZDBLDDU-KQQUZDAGSA-N
XLogP6.16
TPSA491.79 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.25
LogP ≤ 56.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid with MolForge

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Related Compounds

sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611291
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid
CID 135499365
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid
CID 5468229
8-hydroxy-7-[(E)-[[(E)-4-[(2E)-2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylidene]hydrazinyl]-4-oxobut-2-enoyl]hydrazinylidene]methyl]quinoline-5-sulfonic acid
CID 135484900
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
8-hydroxy-7-[2-[2-[(8-hydroxyquinoline-7-carbonyl)amino]ethyl-[2-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]ethyl]amino]ethylcarbamoyl]quinoline-5-sulfonic acid;iodoethane;sulfur trioxide
CID 159354698
disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 78410879
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
copper;tetrakis(N-ethylethanamine);bis(8-hydroxy-5-sulfoquinoline-7-sulfonate)
CID 118855960

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid?
The IUPAC name of 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid (CID 5468227) is 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid.
What is the SMILES notation for 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid?
The canonical SMILES for 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)Nc1ccc(/C=C/c2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid?
The InChIKey is KRUYFDKZDBLDDU-KQQUZDAGSA-N. The full InChI is InChI=1S/C49H36N6O23S6/c56-45-35(23-41(83(73,74)75)33-3-1-17-50-43(33)45)47(58)52-29-13-9-25(37(19-29)79(61,62)63)5-7-27-11-15-31(21-39(27)81(67,68)69)54-49(60)55-32-16-12-28(40(22-32)82(70,71)72)8-6-26-10-14-30(20-38(26)80(64,65)66)53-48(59)36-24-42(84(76,77)78)34-4-2-18-51-44(34)46(36)57/h1-24,56-57H,(H,52,58)(H,53,59)(H2,54,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b7-5+,8-6+.
What are the key properties of 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid?
8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid has a molecular weight of 1269.25 g/mol, XLogP of 6.16, 16 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid is sourced from PubChem (CID 5468227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).