(3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid

C28H23ClN8O15S4 — CID 136826432

IUPAC(3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)CCO)cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1cc(Nc3nc(O)nc(O)c3Cl)ccc1S(=O)(=O)O)C(S(=O)(=O)O)=C2
InChIInChI=1S/C28H23ClN8O15S4/c29-21-26(32-28(41)33-27(21)40)31-14-3-6-17(54(44,45)46)16(11-14)35-37-24-19(56(50,51)52)10-12-9-18(55(47,48)49)23(22(30)20(12)25(24)39)36-34-13-1-4-15(5-2-13)53(42,43)8-7-38/h1-6,9-11,35,38H,7-8,30H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,31,32,33,40,41)/b36-34+,37-24+
InChIKeyCDEJHWZKXDYOAY-CRUSBUKRSA-N
MW875.25 g/mol
LogP2.43
Rot. Bonds12

About (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid

(3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 136826432) has the molecular formula C28H23ClN8O15S4 and a molecular weight of 875.25 g/mol. Its IUPAC name is (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name(3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
PubChem CID136826432
Molecular FormulaC28H23ClN8O15S4
Molecular Weight875.25 g/mol
Exact Mass873.99
IUPAC Name(3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)CCO)cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1cc(Nc3nc(O)nc(O)c3Cl)ccc1S(=O)(=O)O)C(S(=O)(=O)O)=C2
InChIInChI=1S/C28H23ClN8O15S4/c29-21-26(32-28(41)33-27(21)40)31-14-3-6-17(54(44,45)46)16(11-14)35-37-24-19(56(50,51)52)10-12-9-18(55(47,48)49)23(22(30)20(12)25(24)39)36-34-13-1-4-15(5-2-13)53(42,43)8-7-38/h1-6,9-11,35,38H,7-8,30H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,31,32,33,40,41)/b36-34+,37-24+
InChIKeyCDEJHWZKXDYOAY-CRUSBUKRSA-N
XLogP2.43
TPSA387.95 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.25
LogP ≤ 52.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6E)-4-amino-3-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid
CID 11970681
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 54421966
tetrasodium;4-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-6-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonate
CID 57354672
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 74934341
(6Z)-4-amino-6-[[5-[[4-(3-chloroanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-3-[(4-methylphenyl)diazenyl]-5-oxonaphthalene-2-sulfonic acid
CID 122425184
trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate
CID 101151748
N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid
CID 172936257
4-amino-3-[[4-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-6-[[4-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid
CID 170850266
(6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 5464755
5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
CID 6791221
trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate
CID 170844855
(6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 56843013

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?
The IUPAC name of (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid (CID 136826432) is (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid.
What is the SMILES notation for (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?
The canonical SMILES for (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)CCO)cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1cc(Nc3nc(O)nc(O)c3Cl)ccc1S(=O)(=O)O)C(S(=O)(=O)O)=C2.
What is the InChIKey of (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?
The InChIKey is CDEJHWZKXDYOAY-CRUSBUKRSA-N. The full InChI is InChI=1S/C28H23ClN8O15S4/c29-21-26(32-28(41)33-27(21)40)31-14-3-6-17(54(44,45)46)16(11-14)35-37-24-19(56(50,51)52)10-12-9-18(55(47,48)49)23(22(30)20(12)25(24)39)36-34-13-1-4-15(5-2-13)53(42,43)8-7-38/h1-6,9-11,35,38H,7-8,30H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,31,32,33,40,41)/b36-34+,37-24+.
What are the key properties of (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?
(3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 875.25 g/mol, XLogP of 2.43, 12 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-amino-3-[[5-[(5-chloro-2,6-dihydroxypyrimidin-4-yl)amino]-2-sulfophenyl]hydrazinylidene]-6-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136826432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).