CID 137221730

C17H25BrN4Na2O6S — CID 137221730

IUPAC—
SMILESCCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1.O.O.[Na].[Na]
InChIInChI=1S/C17H21BrN4O4S.2Na.2H2O/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;;;;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);;;2*1H2/b21-20+;;;;
InChIKeyJMJKVDUEBFEPQV-MKMLRUMESA-N
MW539.36 g/mol
LogP2.05
Rot. Bonds9

About CID 137221730

CID 137221730 (PubChem CID 137221730) has the molecular formula C17H25BrN4Na2O6S and a molecular weight of 539.36 g/mol.

Molecular Properties

Compound NameCID 137221730
PubChem CID137221730
Molecular FormulaC17H25BrN4Na2O6S
Molecular Weight539.36 g/mol
Exact Mass538.05
IUPAC Name—
SMILESCCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1.O.O.[Na].[Na]
InChIInChI=1S/C17H21BrN4O4S.2Na.2H2O/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;;;;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);;;2*1H2/b21-20+;;;;
InChIKeyJMJKVDUEBFEPQV-MKMLRUMESA-N
XLogP2.05
TPSA178.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate
CID 135528952
1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate
CID 171382408
3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid
CID 136739935
2-[(5-bromo-2-pyridinyl)diazenyl]-5-(dimethylamino)phenol
CID 135552954
sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide
CID 174763131
3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 136882825
3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride
CID 88744843
[4-(dipropylamino)-2-hydroxyphenyl]iminoazanium
CID 135608509
2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenolate;cobalt;hydrochloride
CID 170845642
5-(dipropylamino)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol
CID 136648509
3-(2-hydroxy-5-nitroso-N-propylanilino)propane-1-sulfonic acid
CID 87758782
2-[(3-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol
CID 136611798

Frequently Asked Questions

What is the IUPAC name of CID 137221730?
The IUPAC name of CID 137221730 (CID 137221730) is not available.
What is the SMILES notation for CID 137221730?
The canonical SMILES for CID 137221730 is CCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1.O.O.[Na].[Na].
What is the InChIKey of CID 137221730?
The InChIKey is JMJKVDUEBFEPQV-MKMLRUMESA-N. The full InChI is InChI=1S/C17H21BrN4O4S.2Na.2H2O/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;;;;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);;;2*1H2/b21-20+;;;;.
What are the key properties of CID 137221730?
CID 137221730 has a molecular weight of 539.36 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137221730 is sourced from PubChem (CID 137221730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).