disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate

C40H26N6Na2O10S2 — CID 101227787

IUPACdisodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
SMILESO=C(Nc1ccc2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1)c1cccc(C(=O)Nc2ccc3c([O-])c(/N=N/c4ccccc4)c(S(=O)(=O)O)cc3c2)c1.[Na+].[Na+]
InChIInChI=1S/C40H28N6O10S2.2Na/c47-37-31-16-14-29(19-25(31)21-33(57(51,52)53)35(37)45-43-27-10-3-1-4-11-27)41-39(49)23-8-7-9-24(18-23)40(50)42-30-15-17-32-26(20-30)22-34(58(54,55)56)36(38(32)48)46-44-28-12-5-2-6-13-28;;/h1-22,47-48H,(H,41,49)(H,42,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b45-43+,46-44+;;
InChIKeySOQVGYVISCLKBZ-KDUZSUQQSA-L
MW860.79 g/mol
LogP1.98
Rot. Bonds10

About disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate

disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate (PubChem CID 101227787) has the molecular formula C40H26N6Na2O10S2 and a molecular weight of 860.79 g/mol. Its IUPAC name is disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate.

Molecular Properties

Compound Namedisodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
PubChem CID101227787
Molecular FormulaC40H26N6Na2O10S2
Molecular Weight860.79 g/mol
Exact Mass860.09
IUPAC Namedisodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
SMILESO=C(Nc1ccc2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1)c1cccc(C(=O)Nc2ccc3c([O-])c(/N=N/c4ccccc4)c(S(=O)(=O)O)cc3c2)c1.[Na+].[Na+]
InChIInChI=1S/C40H28N6O10S2.2Na/c47-37-31-16-14-29(19-25(31)21-33(57(51,52)53)35(37)45-43-27-10-3-1-4-11-27)41-39(49)23-8-7-9-24(18-23)40(50)42-30-15-17-32-26(20-30)22-34(58(54,55)56)36(38(32)48)46-44-28-12-5-2-6-13-28;;/h1-22,47-48H,(H,41,49)(H,42,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b45-43+,46-44+;;
InChIKeySOQVGYVISCLKBZ-KDUZSUQQSA-L
XLogP1.98
TPSA262.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.79
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate with MolForge

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Related Compounds

disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227538
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
CID 170843193
CID 170843193
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
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
6-[[6-[[6-[(3-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-2-sulfonate
CID 139031803
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
disodium;7-acetamido-4-oxido-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 170845884
tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101006971

Frequently Asked Questions

What is the IUPAC name of disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?
The IUPAC name of disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate (CID 101227787) is disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate.
What is the SMILES notation for disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?
The canonical SMILES for disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate is O=C(Nc1ccc2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1)c1cccc(C(=O)Nc2ccc3c([O-])c(/N=N/c4ccccc4)c(S(=O)(=O)O)cc3c2)c1.[Na+].[Na+].
What is the InChIKey of disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?
The InChIKey is SOQVGYVISCLKBZ-KDUZSUQQSA-L. The full InChI is InChI=1S/C40H28N6O10S2.2Na/c47-37-31-16-14-29(19-25(31)21-33(57(51,52)53)35(37)45-43-27-10-3-1-4-11-27)41-39(49)23-8-7-9-24(18-23)40(50)42-30-15-17-32-26(20-30)22-34(58(54,55)56)36(38(32)48)46-44-28-12-5-2-6-13-28;;/h1-22,47-48H,(H,41,49)(H,42,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b45-43+,46-44+;;.
What are the key properties of disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?
disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate has a molecular weight of 860.79 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate is sourced from PubChem (CID 101227787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).