5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C28H32N6O13S3 — CID 136968661

IUPAC5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCOc1cc(NNc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c(OC)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIInChI=1S/C28H32N6O13S3/c1-46-23-15-22(32-33-27-25(50(43,44)45)12-16-11-19(49(40,41)42)13-20(29)26(16)28(27)37)24(47-2)14-21(23)31-30-17-3-5-18(6-4-17)48(38,39)34(7-9-35)8-10-36/h3-6,11-15,30-31,35-37H,7-10,29H2,1-2H3,(H,40,41,42)(H,43,44,45)/b33-32+
InChIKeyMUOKMPCJAMWKAT-ULIFNZDWSA-N
MW756.79 g/mol
LogP2.47
Rot. Bonds15

About 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136968661) has the molecular formula C28H32N6O13S3 and a molecular weight of 756.79 g/mol. Its IUPAC name is 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID136968661
Molecular FormulaC28H32N6O13S3
Molecular Weight756.79 g/mol
Exact Mass756.12
IUPAC Name5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCOc1cc(NNc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c(OC)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIInChI=1S/C28H32N6O13S3/c1-46-23-15-22(32-33-27-25(50(43,44)45)12-16-11-19(49(40,41)42)13-20(29)26(16)28(27)37)24(47-2)14-21(23)31-30-17-3-5-18(6-4-17)48(38,39)34(7-9-35)8-10-36/h3-6,11-15,30-31,35-37H,7-10,29H2,1-2H3,(H,40,41,42)(H,43,44,45)/b33-32+
InChIKeyMUOKMPCJAMWKAT-ULIFNZDWSA-N
XLogP2.47
TPSA300.07 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.79
LogP ≤ 52.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 118029533
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
4-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 88561091
7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200909
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
CID 136785074
dodecasodium;5-amino-3-[[4-[[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;5-amino-3-[[2,5-dimethoxy-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tetrakis(5-amino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate);hexakis(sulfur trioxide)
CID 161159741
3-[(4-acetamido-2-sulfophenyl)diazenyl]-6-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 142839088
5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730778
4-amino-5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-(trinitroso-λ4-sulfanyl)naphthalene-2-sulfonic acid
CID 142193687
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 136968661) is 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is COc1cc(NNc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c(OC)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.
What is the InChIKey of 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is MUOKMPCJAMWKAT-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H32N6O13S3/c1-46-23-15-22(32-33-27-25(50(43,44)45)12-16-11-19(49(40,41)42)13-20(29)26(16)28(27)37)24(47-2)14-21(23)31-30-17-3-5-18(6-4-17)48(38,39)34(7-9-35)8-10-36/h3-6,11-15,30-31,35-37H,7-10,29H2,1-2H3,(H,40,41,42)(H,43,44,45)/b33-32+.
What are the key properties of 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 756.79 g/mol, XLogP of 2.47, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136968661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).