4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

C32H23N5O17S4 — CID 135666642

IUPAC4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc(-c4ccc(N/N=C5\C(=O)c6c(O)cc(S(=O)(=O)O)cc6C=C5S(=O)(=O)O)c(O)c4)cc3O)c(O)c12
InChIInChI=1S/C32H23N5O17S4/c33-29-25(57(49,50)51)12-24(56(46,47)48)17-3-6-20(31(41)28(17)29)36-34-18-4-1-13(8-21(18)38)14-2-5-19(22(39)9-14)35-37-30-26(58(52,53)54)10-15-7-16(55(43,44)45)11-23(40)27(15)32(30)42/h1-12,35,38-41H,33H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b36-34+,37-30-
InChIKeyCNFOZXAJCSGVEW-QCFBJMPCSA-N
MW877.82 g/mol
LogP3.96
Rot. Bonds9

About 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 135666642) has the molecular formula C32H23N5O17S4 and a molecular weight of 877.82 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
PubChem CID135666642
Molecular FormulaC32H23N5O17S4
Molecular Weight877.82 g/mol
Exact Mass877.00
IUPAC Name4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc(-c4ccc(N/N=C5\C(=O)c6c(O)cc(S(=O)(=O)O)cc6C=C5S(=O)(=O)O)c(O)c4)cc3O)c(O)c12
InChIInChI=1S/C32H23N5O17S4/c33-29-25(57(49,50)51)12-24(56(46,47)48)17-3-6-20(31(41)28(17)29)36-34-18-4-1-13(8-21(18)38)14-2-5-19(22(39)9-14)35-37-30-26(58(52,53)54)10-15-7-16(55(43,44)45)11-23(40)27(15)32(30)42/h1-12,35,38-41H,33H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b36-34+,37-30-
InChIKeyCNFOZXAJCSGVEW-QCFBJMPCSA-N
XLogP3.96
TPSA390.60 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.82
LogP ≤ 53.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[[4-[4-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6826138
5-hydroxy-3-[[4-[4-[2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6797760
(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
(3E)-5-amino-3-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 5479131
4-[[4-[4-[2-(6-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-hydroxyphenyl]-2-hydroxyphenyl]hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid
CID 6912898
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
(6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
CID 6912027
4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 145397743
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 135666642) is 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccc(-c4ccc(N/N=C5\C(=O)c6c(O)cc(S(=O)(=O)O)cc6C=C5S(=O)(=O)O)c(O)c4)cc3O)c(O)c12.
What is the InChIKey of 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The InChIKey is CNFOZXAJCSGVEW-QCFBJMPCSA-N. The full InChI is InChI=1S/C32H23N5O17S4/c33-29-25(57(49,50)51)12-24(56(46,47)48)17-3-6-20(31(41)28(17)29)36-34-18-4-1-13(8-21(18)38)14-2-5-19(22(39)9-14)35-37-30-26(58(52,53)54)10-15-7-16(55(43,44)45)11-23(40)27(15)32(30)42/h1-12,35,38-41H,33H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b36-34+,37-30-.
What are the key properties of 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 877.82 g/mol, XLogP of 3.96, 9 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(2E)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 135666642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).