trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide

C33H25N4Na3O12S4 — CID 11491420

IUPACtrisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
SMILESO=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1.[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/C33H26N4O11S4.3Na.H2O/c38-33(34-25-11-7-21-9-13-29(17-23(21)15-25)49(39,40)36-27-3-1-5-31(19-27)51(43,44)45)35-26-12-8-22-10-14-30(18-24(22)16-26)50(41,42)37-28-4-2-6-32(20-28)52(46,47)48;;;;/h1-20,36-37H,(H2,34,35,38)(H,43,44,45)(H,46,47,48);;;;1H2/q;3*+1;/p-3
InChIKeyYPRTYMXNZFOTKC-UHFFFAOYSA-K
MW866.82 g/mol
LogP-4.12
Rot. Bonds10

About trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide

trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide (PubChem CID 11491420) has the molecular formula C33H25N4Na3O12S4 and a molecular weight of 866.82 g/mol. Its IUPAC name is trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide.

Molecular Properties

Compound Nametrisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
PubChem CID11491420
Molecular FormulaC33H25N4Na3O12S4
Molecular Weight866.82 g/mol
Exact Mass866.00
IUPAC Nametrisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
SMILESO=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1.[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/C33H26N4O11S4.3Na.H2O/c38-33(34-25-11-7-21-9-13-29(17-23(21)15-25)49(39,40)36-27-3-1-5-31(19-27)51(43,44)45)35-26-12-8-22-10-14-30(18-24(22)16-26)50(41,42)37-28-4-2-6-32(20-28)52(46,47)48;;;;/h1-20,36-37H,(H2,34,35,38)(H,43,44,45)(H,46,47,48);;;;1H2/q;3*+1;/p-3
InChIKeyYPRTYMXNZFOTKC-UHFFFAOYSA-K
XLogP-4.12
TPSA277.87 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.82
LogP ≤ 5-4.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid
CID 18421072
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
1-[3-[(3-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622073
CID 87937963
CID 87937963
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 22041806
1-[3-[(4-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622040
N-[3-(naphthalen-2-ylcarbamoylsulfamoyl)phenyl]acetamide
CID 139878374
1-[3-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 70667544
3-(benzenesulfonamido)-N-naphthalen-2-ylbenzamide
CID 41448840
1-(2-fluorophenyl)-3-[3-[(2-fluorophenyl)sulfamoyl]phenyl]urea
CID 4803235
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 3500250
7-hydroxy-8-[[3-[[3-[(2-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314384

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide?
The IUPAC name of trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide (CID 11491420) is trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide.
What is the SMILES notation for trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide?
The canonical SMILES for trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide is O=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1.[Na+].[Na+].[Na+].[OH-].
What is the InChIKey of trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide?
The InChIKey is YPRTYMXNZFOTKC-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H26N4O11S4.3Na.H2O/c38-33(34-25-11-7-21-9-13-29(17-23(21)15-25)49(39,40)36-27-3-1-5-31(19-27)51(43,44)45)35-26-12-8-22-10-14-30(18-24(22)16-26)50(41,42)37-28-4-2-6-32(20-28)52(46,47)48;;;;/h1-20,36-37H,(H2,34,35,38)(H,43,44,45)(H,46,47,48);;;;1H2/q;3*+1;/p-3.
What are the key properties of trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide?
trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide has a molecular weight of 866.82 g/mol, XLogP of -4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide is sourced from PubChem (CID 11491420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).