trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate

C17H9N2Na3O12S3 — CID 158129218

IUPACtrisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate
SMILESO=C(Nc1ccc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H12N2O12S3.3Na/c20-17(12-3-1-9(19(21)22)7-16(12)34(29,30)31)18-14-5-6-15(33(26,27)28)11-4-2-10(8-13(11)14)32(23,24)25;;;/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;/q;3*+1/p-3
InChIKeyFSOIVSNBIREOFJ-UHFFFAOYSA-K
MW598.43 g/mol
LogP-8.28
Rot. Bonds6

About trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate

trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate (PubChem CID 158129218) has the molecular formula C17H9N2Na3O12S3 and a molecular weight of 598.43 g/mol. Its IUPAC name is trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate.

Molecular Properties

Compound Nametrisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate
PubChem CID158129218
Molecular FormulaC17H9N2Na3O12S3
Molecular Weight598.43 g/mol
Exact Mass597.90
IUPAC Nametrisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate
SMILESO=C(Nc1ccc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H12N2O12S3.3Na/c20-17(12-3-1-9(19(21)22)7-16(12)34(29,30)31)18-14-5-6-15(33(26,27)28)11-4-2-10(8-13(11)14)32(23,24)25;;;/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;/q;3*+1/p-3
InChIKeyFSOIVSNBIREOFJ-UHFFFAOYSA-K
XLogP-8.28
TPSA243.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.43
LogP ≤ 5-8.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173442073
CID 173442073
sodium 2-[[2-(2,2-dimethylpropoxysulfonyl)-4-nitrophenyl]carbamoyl]-5-nitrobenzenesulfonate
CID 87442825
tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate
CID 158915536
4-[(4-nitro-2-sulfobenzoyl)amino]naphthalene-1,5-disulfonic acid
CID 23335912
4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid
CID 23335888
8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
CID 54062836
disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate
CID 88829538
4-bromo-2-hydroxy-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107745262
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate?
The IUPAC name of trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate (CID 158129218) is trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate.
What is the SMILES notation for trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate?
The canonical SMILES for trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate is O=C(Nc1ccc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate?
The InChIKey is FSOIVSNBIREOFJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H12N2O12S3.3Na/c20-17(12-3-1-9(19(21)22)7-16(12)34(29,30)31)18-14-5-6-15(33(26,27)28)11-4-2-10(8-13(11)14)32(23,24)25;;;/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate?
trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate has a molecular weight of 598.43 g/mol, XLogP of -8.28, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate is sourced from PubChem (CID 158129218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).