acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol

C36H33HgN6O11S2 — CID 11979521

IUPACacetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol
SMILESCC(=O)O.CCO.Nc1cccc2c1C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4\C(=O)c5c(N)cccc5C=C4S(=O)(=O)O)c([Hg])c3)cc1)C(S(=O)(=O)O)=C2
InChIInChI=1S/C32H23N6O8S2.C2H4O2.C2H6O.Hg/c33-23-5-1-3-19-15-25(47(41,42)43)29(31(39)27(19)23)37-35-21-11-7-17(8-12-21)18-9-13-22(14-10-18)36-38-30-26(48(44,45)46)16-20-4-2-6-24(34)28(20)32(30)40;1-2(3)4;1-2-3;/h1-13,15-16,35-36H,33-34H2,(H,41,42,43)(H,44,45,46);1H3,(H,3,4);3H,2H2,1H3;/b37-29+,38-30-;;;
InChIKeyLTSMNKFOECCFJZ-XALUITQYSA-N
MW990.41 g/mol
LogP3.57
Rot. Bonds7

About acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol

acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol (PubChem CID 11979521) has the molecular formula C36H33HgN6O11S2 and a molecular weight of 990.41 g/mol. Its IUPAC name is acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol.

Molecular Properties

Compound Nameacetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol
PubChem CID11979521
Molecular FormulaC36H33HgN6O11S2
Molecular Weight990.41 g/mol
Exact Mass991.14
IUPAC Nameacetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol
SMILESCC(=O)O.CCO.Nc1cccc2c1C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4\C(=O)c5c(N)cccc5C=C4S(=O)(=O)O)c([Hg])c3)cc1)C(S(=O)(=O)O)=C2
InChIInChI=1S/C32H23N6O8S2.C2H4O2.C2H6O.Hg/c33-23-5-1-3-19-15-25(47(41,42)43)29(31(39)27(19)23)37-35-21-11-7-17(8-12-21)18-9-13-22(14-10-18)36-38-30-26(48(44,45)46)16-20-4-2-6-24(34)28(20)32(30)40;1-2(3)4;1-2-3;/h1-13,15-16,35-36H,33-34H2,(H,41,42,43)(H,44,45,46);1H3,(H,3,4);3H,2H2,1H3;/b37-29+,38-30-;;;
InChIKeyLTSMNKFOECCFJZ-XALUITQYSA-N
XLogP3.57
TPSA301.23 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.41
LogP ≤ 53.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol with MolForge

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Related Compounds

(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
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-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6846248
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
(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071
(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
(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-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 54421966
5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
CID 6791221
(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

Frequently Asked Questions

What is the IUPAC name of acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol?
The IUPAC name of acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol (CID 11979521) is acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol.
What is the SMILES notation for acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol?
The canonical SMILES for acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol is CC(=O)O.CCO.Nc1cccc2c1C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4\C(=O)c5c(N)cccc5C=C4S(=O)(=O)O)c([Hg])c3)cc1)C(S(=O)(=O)O)=C2.
What is the InChIKey of acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol?
The InChIKey is LTSMNKFOECCFJZ-XALUITQYSA-N. The full InChI is InChI=1S/C32H23N6O8S2.C2H4O2.C2H6O.Hg/c33-23-5-1-3-19-15-25(47(41,42)43)29(31(39)27(19)23)37-35-21-11-7-17(8-12-21)18-9-13-22(14-10-18)36-38-30-26(48(44,45)46)16-20-4-2-6-24(34)28(20)32(30)40;1-2(3)4;1-2-3;/h1-13,15-16,35-36H,33-34H2,(H,41,42,43)(H,44,45,46);1H3,(H,3,4);3H,2H2,1H3;/b37-29+,38-30-;;;.
What are the key properties of acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol?
acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol has a molecular weight of 990.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[2-[(2E)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-5-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]mercury;ethanol is sourced from PubChem (CID 11979521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).