disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate

C40H27N7Na2O10S2 — CID 136775132

IUPACdisodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
SMILESNc1ccc(/C(O)=N/c2ccc3c([O-])c(/N=N/c4ccc(/C(O)=N/c5ccc6c([O-])c(/N=N/c7ccccc7)c(S(=O)(=O)O)cc6c5)cc4)c(S(=O)(=O)O)cc3c2)cc1.[Na+].[Na+]
InChIInChI=1S/C40H29N7O10S2.2Na/c41-26-10-6-22(7-11-26)39(50)42-29-14-16-32-24(18-29)21-34(59(55,56)57)36(38(32)49)47-45-28-12-8-23(9-13-28)40(51)43-30-15-17-31-25(19-30)20-33(58(52,53)54)35(37(31)48)46-44-27-4-2-1-3-5-27;;/h1-21,48-49H,41H2,(H,42,50)(H,43,51)(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2/b46-44+,47-45+;;
InChIKeyKVYJJFPVZAAIPB-MKXWKNNCSA-L
MW875.81 g/mol
LogP2.33
Rot. Bonds10

About disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate

disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate (PubChem CID 136775132) has the molecular formula C40H27N7Na2O10S2 and a molecular weight of 875.81 g/mol. Its IUPAC name is disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate.

Molecular Properties

Compound Namedisodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
PubChem CID136775132
Molecular FormulaC40H27N7Na2O10S2
Molecular Weight875.81 g/mol
Exact Mass875.11
IUPAC Namedisodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
SMILESNc1ccc(/C(O)=N/c2ccc3c([O-])c(/N=N/c4ccc(/C(O)=N/c5ccc6c([O-])c(/N=N/c7ccccc7)c(S(=O)(=O)O)cc6c5)cc4)c(S(=O)(=O)O)cc3c2)cc1.[Na+].[Na+]
InChIInChI=1S/C40H29N7O10S2.2Na/c41-26-10-6-22(7-11-26)39(50)42-29-14-16-32-24(18-29)21-34(59(55,56)57)36(38(32)49)47-45-28-12-8-23(9-13-28)40(51)43-30-15-17-31-25(19-30)20-33(58(52,53)54)35(37(31)48)46-44-27-4-2-1-3-5-27;;/h1-21,48-49H,41H2,(H,42,50)(H,43,51)(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2/b46-44+,47-45+;;
InChIKeyKVYJJFPVZAAIPB-MKXWKNNCSA-L
XLogP2.33
TPSA295.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.81
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate with MolForge

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Related Compounds

disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 136825537
disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 136814779
5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136814778
1-N,4-N-bis[5-hydroxy-6-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]benzene-1,4-dicarboximidic acid
CID 136825532
4-amino-N-[5-hydroxy-6-[[4-[[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]carbamoyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzenecarboximidic acid
CID 136775129
disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227787
disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227538
CID 170843264
CID 170843264
trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate
CID 102269303
disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 136747730
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
CID 137180855
CID 137180855

Frequently Asked Questions

What is the IUPAC name of disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The IUPAC name of disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate (CID 136775132) is disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate.
What is the SMILES notation for disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The canonical SMILES for disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate is Nc1ccc(/C(O)=N/c2ccc3c([O-])c(/N=N/c4ccc(/C(O)=N/c5ccc6c([O-])c(/N=N/c7ccccc7)c(S(=O)(=O)O)cc6c5)cc4)c(S(=O)(=O)O)cc3c2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The InChIKey is KVYJJFPVZAAIPB-MKXWKNNCSA-L. The full InChI is InChI=1S/C40H29N7O10S2.2Na/c41-26-10-6-22(7-11-26)39(50)42-29-14-16-32-24(18-29)21-34(59(55,56)57)36(38(32)49)47-45-28-12-8-23(9-13-28)40(51)43-30-15-17-31-25(19-30)20-33(58(52,53)54)35(37(31)48)46-44-27-4-2-1-3-5-27;;/h1-21,48-49H,41H2,(H,42,50)(H,43,51)(H,52,53,54)(H,55,56,57);;/q;2*+1/p-2/b46-44+,47-45+;;.
What are the key properties of disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate has a molecular weight of 875.81 g/mol, XLogP of 2.33, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate is sourced from PubChem (CID 136775132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).