disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate

C19H19N5Na2O7S3 — CID 59944752

IUPACdisodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate
SMILESCC(=O)Nc1cc(N(C)CCCS(=O)(=O)[O-])ccc1/N=N/c1snc2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+]
InChIInChI=1S/C19H21N5O7S3.2Na/c1-12(25)20-18-10-13(24(2)8-3-9-33(26,27)28)4-6-17(18)21-22-19-15-11-14(34(29,30)31)5-7-16(15)23-32-19;;/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/b22-21+;;
InChIKeyWQTNJTPUUMBFGC-ZPZFBZIMSA-L
MW571.57 g/mol
LogP-3.05
Rot. Bonds9

About disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate

disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate (PubChem CID 59944752) has the molecular formula C19H19N5Na2O7S3 and a molecular weight of 571.57 g/mol. Its IUPAC name is disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate.

Molecular Properties

Compound Namedisodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate
PubChem CID59944752
Molecular FormulaC19H19N5Na2O7S3
Molecular Weight571.57 g/mol
Exact Mass571.02
IUPAC Namedisodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate
SMILESCC(=O)Nc1cc(N(C)CCCS(=O)(=O)[O-])ccc1/N=N/c1snc2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+]
InChIInChI=1S/C19H21N5O7S3.2Na/c1-12(25)20-18-10-13(24(2)8-3-9-33(26,27)28)4-6-17(18)21-22-19-15-11-14(34(29,30)31)5-7-16(15)23-32-19;;/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/b22-21+;;
InChIKeyWQTNJTPUUMBFGC-ZPZFBZIMSA-L
XLogP-3.05
TPSA184.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate?
The IUPAC name of disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate (CID 59944752) is disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate.
What is the SMILES notation for disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate?
The canonical SMILES for disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate is CC(=O)Nc1cc(N(C)CCCS(=O)(=O)[O-])ccc1/N=N/c1snc2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+].
What is the InChIKey of disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate?
The InChIKey is WQTNJTPUUMBFGC-ZPZFBZIMSA-L. The full InChI is InChI=1S/C19H21N5O7S3.2Na/c1-12(25)20-18-10-13(24(2)8-3-9-33(26,27)28)4-6-17(18)21-22-19-15-11-14(34(29,30)31)5-7-16(15)23-32-19;;/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/b22-21+;;.
What are the key properties of disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate?
disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate has a molecular weight of 571.57 g/mol, XLogP of -3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate is sourced from PubChem (CID 59944752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).