disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate

C23H21N5Na2O8S2 — CID 172549265

IUPACdisodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
SMILESCN(CCCC(=O)O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2S(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C23H23N5O8S2.2Na/c1-28(14-2-3-23(29)30)19-9-4-16(5-10-19)25-27-21-13-8-18(15-22(21)38(34,35)36)26-24-17-6-11-20(12-7-17)37(31,32)33;;/h4-13,15H,2-3,14H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b26-24+,27-25+;;
InChIKeyJODBMSMRGMXRGU-SRJQXOPESA-L
MW605.56 g/mol
LogP-1.37
Rot. Bonds11

About disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate

disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate (PubChem CID 172549265) has the molecular formula C23H21N5Na2O8S2 and a molecular weight of 605.56 g/mol. Its IUPAC name is disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
PubChem CID172549265
Molecular FormulaC23H21N5Na2O8S2
Molecular Weight605.56 g/mol
Exact Mass605.06
IUPAC Namedisodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
SMILESCN(CCCC(=O)O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2S(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C23H23N5O8S2.2Na/c1-28(14-2-3-23(29)30)19-9-4-16(5-10-19)25-27-21-13-8-18(15-22(21)38(34,35)36)26-24-17-6-11-20(12-7-17)37(31,32)33;;/h4-13,15H,2-3,14H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b26-24+,27-25+;;
InChIKeyJODBMSMRGMXRGU-SRJQXOPESA-L
XLogP-1.37
TPSA204.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.56
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate with MolForge

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Related Compounds

4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate
CID 59456619
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
2-[[4-[methyl-[6-oxo-6-[5-(2,4,6-trinitroanilino)pentylamino]hexyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 102353097
4-[[4-[6-hydroxyhexyl(methyl)amino]phenyl]diazenyl]-3-nitrobenzenesulfonic acid
CID 101419095
4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid
CID 10272307
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
The IUPAC name of disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate (CID 172549265) is disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate is CN(CCCC(=O)O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2S(=O)(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
The InChIKey is JODBMSMRGMXRGU-SRJQXOPESA-L. The full InChI is InChI=1S/C23H23N5O8S2.2Na/c1-28(14-2-3-23(29)30)19-9-4-16(5-10-19)25-27-21-13-8-18(15-22(21)38(34,35)36)26-24-17-6-11-20(12-7-17)37(31,32)33;;/h4-13,15H,2-3,14H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b26-24+,27-25+;;.
What are the key properties of disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate has a molecular weight of 605.56 g/mol, XLogP of -1.37, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[4-[3-carboxypropyl(methyl)amino]phenyl]diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 172549265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).