tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate

C30H28N2Na4O14S5 — CID 8626

IUPACtetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate
SMILESO=S(=O)(c1ccc(NC(CC(c2ccccc2)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1)c1ccc(NC(CC(c2ccccc2)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H32N2O14S5.4Na/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22;;;;/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4
InChIKeyWAGUNVVOQBKLDL-UHFFFAOYSA-J
MW892.85 g/mol
LogP-9.55
Rot. Bonds16

About tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate

tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate (PubChem CID 8626) has the molecular formula C30H28N2Na4O14S5 and a molecular weight of 892.85 g/mol. Its IUPAC name is tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate.

Molecular Properties

Compound Nametetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate
PubChem CID8626
Molecular FormulaC30H28N2Na4O14S5
Molecular Weight892.85 g/mol
Exact Mass891.97
IUPAC Nametetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate
SMILESO=S(=O)(c1ccc(NC(CC(c2ccccc2)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1)c1ccc(NC(CC(c2ccccc2)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H32N2O14S5.4Na/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22;;;;/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4
InChIKeyWAGUNVVOQBKLDL-UHFFFAOYSA-J
XLogP-9.55
TPSA287.00 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.85
LogP ≤ 5-9.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

4-[[benzyl(propyl)amino]methyl]-N-[2-(4-ethylsulfonylphenyl)ethyl]aniline
CID 141738532
4-[2-(4-Tert-butylphenyl)sulfonylethylamino]benzenesulfonamide
CID 44408887
Noprylsulfamide
CID 164685
Phenopryldiasulfone
CID 8627
Baludon
CID 79750
Sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate
CID 44591165
4-[4-(Benzylamino)phenyl]sulfonylaniline
CID 487094
[4-(4-Aminophenyl)sulfonylanilino]-phenyl-methanesulfonic acid
CID 487901
[4-(4-Acetamidophenyl)sulfonylanilino]-phenyl-methanesulfonic acid
CID 487902
N-[4-[[4-(4-fluorophenyl)sulfonylanilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230075
N-[4-[[4-(4-fluorophenyl)sulfonylanilino]methyl]cyclohexyl]ethanesulfonamide
CID 59231321
N-benzyl-4-[1-(2,5-difluorophenyl)-5-methylsulfonylpentyl]sulfonylaniline
CID 59750860

Frequently Asked Questions

What is the IUPAC name of tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate?
The IUPAC name of tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate (CID 8626) is tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate.
What is the SMILES notation for tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate?
The canonical SMILES for tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate is O=S(=O)(c1ccc(NC(CC(c2ccccc2)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1)c1ccc(NC(CC(c2ccccc2)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate?
The InChIKey is WAGUNVVOQBKLDL-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H32N2O14S5.4Na/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22;;;;/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate?
tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate has a molecular weight of 892.85 g/mol, XLogP of -9.55, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfonatopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonate is sourced from PubChem (CID 8626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).