tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate

C28H16N2Na4O14S4 — CID 21053519

IUPACtetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
SMILESO=C(Nc1cc2ccc(S(=O)(=O)[O-])cc2cc1SOO[O-])c1ccc(C(=O)Nc2cc3ccc(SOO[O-])cc3cc2S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H20N2O14S4.4Na/c31-27(29-23-11-18-6-8-22(47(35,36)37)10-20(18)13-25(23)46-44-42-34)15-1-3-16(4-2-15)28(32)30-24-12-17-5-7-21(45-43-41-33)9-19(17)14-26(24)48(38,39)40;;;;/h1-14,33-34H,(H,29,31)(H,30,32)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
InChIKeyMCGBDLQYBFDIBX-UHFFFAOYSA-J
MW824.66 g/mol
LogP-9.22
Rot. Bonds12

About tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate

tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate (PubChem CID 21053519) has the molecular formula C28H16N2Na4O14S4 and a molecular weight of 824.66 g/mol. Its IUPAC name is tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate.

Molecular Properties

Compound Nametetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
PubChem CID21053519
Molecular FormulaC28H16N2Na4O14S4
Molecular Weight824.66 g/mol
Exact Mass823.91
IUPAC Nametetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
SMILESO=C(Nc1cc2ccc(S(=O)(=O)[O-])cc2cc1SOO[O-])c1ccc(C(=O)Nc2cc3ccc(SOO[O-])cc3cc2S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H20N2O14S4.4Na/c31-27(29-23-11-18-6-8-22(47(35,36)37)10-20(18)13-25(23)46-44-42-34)15-1-3-16(4-2-15)28(32)30-24-12-17-5-7-21(45-43-41-33)9-19(17)14-26(24)48(38,39)40;;;;/h1-14,33-34H,(H,29,31)(H,30,32)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
InChIKeyMCGBDLQYBFDIBX-UHFFFAOYSA-J
XLogP-9.22
TPSA255.64 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.66
LogP ≤ 5-9.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
CID 58716167
disodium;8-[[4-[(8-oxidoperoxysulfanylnaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1-sulfonate
CID 58716201
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 20578286
disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate
CID 58716222
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346
disodium;7-[[4-[(4-amino-2-methylphenyl)diazenyl]benzoyl]amino]-3-oxidoperoxysulfanylnaphthalene-1-sulfonate
CID 21343292
4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate
CID 58766615
disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59940225
hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 21338038
tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate
CID 20615622
hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59106327

Frequently Asked Questions

What is the IUPAC name of tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate?
The IUPAC name of tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate (CID 21053519) is tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate.
What is the SMILES notation for tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate?
The canonical SMILES for tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate is O=C(Nc1cc2ccc(S(=O)(=O)[O-])cc2cc1SOO[O-])c1ccc(C(=O)Nc2cc3ccc(SOO[O-])cc3cc2S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate?
The InChIKey is MCGBDLQYBFDIBX-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H20N2O14S4.4Na/c31-27(29-23-11-18-6-8-22(47(35,36)37)10-20(18)13-25(23)46-44-42-34)15-1-3-16(4-2-15)28(32)30-24-12-17-5-7-21(45-43-41-33)9-19(17)14-26(24)48(38,39)40;;;;/h1-14,33-34H,(H,29,31)(H,30,32)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate?
tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate has a molecular weight of 824.66 g/mol, XLogP of -9.22, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate is sourced from PubChem (CID 21053519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).