(6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid

C36H29N7O13S3 — CID 6337288

IUPAC(6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESCOc1cc(-c2ccc(NN=C3C=CC(=O)C=C3)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(c1N)C(=O)/C(=N/Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2
InChIInChI=1S/C36H29N7O13S3/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48/h3-18,39-40H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b42-41+,43-35+
InChIKeyWYNZCBHCRXBRLE-HZFRJSHJSA-N
MW863.86 g/mol
LogP5.22
Rot. Bonds12

About (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid

(6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid (PubChem CID 6337288) has the molecular formula C36H29N7O13S3 and a molecular weight of 863.86 g/mol. Its IUPAC name is (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name(6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
PubChem CID6337288
Molecular FormulaC36H29N7O13S3
Molecular Weight863.86 g/mol
Exact Mass863.10
IUPAC Name(6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESCOc1cc(-c2ccc(NN=C3C=CC(=O)C=C3)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(c1N)C(=O)/C(=N/Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2
InChIInChI=1S/C36H29N7O13S3/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48/h3-18,39-40H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b42-41+,43-35+
InChIKeyWYNZCBHCRXBRLE-HZFRJSHJSA-N
XLogP5.22
TPSA315.23 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500863.86
LogP ≤ 55.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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'}

Analyze (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-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-[[4-[4-[(2Z)-2-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 6912899
trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate
CID 57353956
azanium;potassium;sodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 56841302
trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 22836623
(3Z)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6328098
(6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
CID 56841810
(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
2-[[2-amino-5-hydroxy-6-[[2-methoxy-4-[3-methoxy-4-[2-[8-[(4-methylphenyl)sulfonylamino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
CID 137171801
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 54421966
trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate
CID 57353210
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

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid?
The IUPAC name of (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid (CID 6337288) is (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid?
The canonical SMILES for (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid is COc1cc(-c2ccc(NN=C3C=CC(=O)C=C3)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(c1N)C(=O)/C(=N/Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2.
What is the InChIKey of (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid?
The InChIKey is WYNZCBHCRXBRLE-HZFRJSHJSA-N. The full InChI is InChI=1S/C36H29N7O13S3/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48/h3-18,39-40H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b42-41+,43-35+.
What are the key properties of (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid?
(6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid has a molecular weight of 863.86 g/mol, XLogP of 5.22, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6337288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).