sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid

C39H51N7NaO15S2+ — CID 119057892

IUPACsodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1OC.OCCOCCN(CCOCCO)CCOCCO.[Na+]
InChIInChI=1S/C27H24N6O9S2.C12H27NO6.Na/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40;14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40);14-16H,1-12H2;/q;;+1/b32-30+,33-31+;;
InChIKeyWCNWUJWWOYHCGT-WKLYGGTQSA-N
MW944.99 g/mol
LogP1.99
Rot. Bonds25

About sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid

sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 119057892) has the molecular formula C39H51N7NaO15S2+ and a molecular weight of 944.99 g/mol. Its IUPAC name is sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
PubChem CID119057892
Molecular FormulaC39H51N7NaO15S2+
Molecular Weight944.99 g/mol
Exact Mass944.28
IUPAC Namesodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1OC.OCCOCCN(CCOCCO)CCOCCO.[Na+]
InChIInChI=1S/C27H24N6O9S2.C12H27NO6.Na/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40;14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40);14-16H,1-12H2;/q;;+1/b32-30+,33-31+;;
InChIKeyWCNWUJWWOYHCGT-WKLYGGTQSA-N
XLogP1.99
TPSA309.39 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.99
LogP ≤ 51.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 21339241
3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 89075738
3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586570
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 23579577
CID 170841644
CID 170841644
3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
CID 101369101
3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
CID 88935484
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 153494430
3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
CID 89039905

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid (CID 119057892) is sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1NC(=O)Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)cc1OC.OCCOCCN(CCOCCO)CCOCCO.[Na+].
What is the InChIKey of sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is WCNWUJWWOYHCGT-WKLYGGTQSA-N. The full InChI is InChI=1S/C27H24N6O9S2.C12H27NO6.Na/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40;14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40);14-16H,1-12H2;/q;;+1/b32-30+,33-31+;;.
What are the key properties of sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?
sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 944.99 g/mol, XLogP of 1.99, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 119057892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).