disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate

C46H30N6Na2O10S2 — CID 136714728

IUPACdisodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate
SMILESO=S(=O)(O)c1cc(/N=N/c2c([O-])c(/C(O)=N/c3ccccc3)cc3ccccc23)ccc1-c1ccc(/N=N/c2c([O-])c(/C(O)=N/c3ccccc3)cc3ccccc23)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C46H32N6O10S2.2Na/c53-43-37(45(55)47-29-13-3-1-4-14-29)23-27-11-7-9-17-33(27)41(43)51-49-31-19-21-35(39(25-31)63(57,58)59)36-22-20-32(26-40(36)64(60,61)62)50-52-42-34-18-10-8-12-28(34)24-38(44(42)54)46(56)48-30-15-5-2-6-16-30;;/h1-26,53-54H,(H,47,55)(H,48,56)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b51-49+,52-50+;;
InChIKeyWUJSKQUZTAKYBE-BAKXEPPESA-L
MW936.89 g/mol
LogP4.41
Rot. Bonds11

About disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate

disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate (PubChem CID 136714728) has the molecular formula C46H30N6Na2O10S2 and a molecular weight of 936.89 g/mol. Its IUPAC name is disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate.

Molecular Properties

Compound Namedisodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate
PubChem CID136714728
Molecular FormulaC46H30N6Na2O10S2
Molecular Weight936.89 g/mol
Exact Mass936.13
IUPAC Namedisodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate
SMILESO=S(=O)(O)c1cc(/N=N/c2c([O-])c(/C(O)=N/c3ccccc3)cc3ccccc23)ccc1-c1ccc(/N=N/c2c([O-])c(/C(O)=N/c3ccccc3)cc3ccccc23)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C46H32N6O10S2.2Na/c53-43-37(45(55)47-29-13-3-1-4-14-29)23-27-11-7-9-17-33(27)41(43)51-49-31-19-21-35(39(25-31)63(57,58)59)36-22-20-32(26-40(36)64(60,61)62)50-52-42-34-18-10-8-12-28(34)24-38(44(42)54)46(56)48-30-15-5-2-6-16-30;;/h1-26,53-54H,(H,47,55)(H,48,56)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b51-49+,52-50+;;
InChIKeyWUJSKQUZTAKYBE-BAKXEPPESA-L
XLogP4.41
TPSA269.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.89
LogP ≤ 54.41
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
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
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136855518
3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
CID 102164713
barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 170839666
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
calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136864822
calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136714496
4-amino-3-[[4-[4-[(1-amino-3-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 153382256
calcium;3-chloro-5-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-5-sulfophenyl)diazenyl]-N-(3-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708567
sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate
CID 136736072

Frequently Asked Questions

What is the IUPAC name of disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate?
The IUPAC name of disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate (CID 136714728) is disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate.
What is the SMILES notation for disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate?
The canonical SMILES for disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate is O=S(=O)(O)c1cc(/N=N/c2c([O-])c(/C(O)=N/c3ccccc3)cc3ccccc23)ccc1-c1ccc(/N=N/c2c([O-])c(/C(O)=N/c3ccccc3)cc3ccccc23)cc1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate?
The InChIKey is WUJSKQUZTAKYBE-BAKXEPPESA-L. The full InChI is InChI=1S/C46H32N6O10S2.2Na/c53-43-37(45(55)47-29-13-3-1-4-14-29)23-27-11-7-9-17-33(27)41(43)51-49-31-19-21-35(39(25-31)63(57,58)59)36-22-20-32(26-40(36)64(60,61)62)50-52-42-34-18-10-8-12-28(34)24-38(44(42)54)46(56)48-30-15-5-2-6-16-30;;/h1-26,53-54H,(H,47,55)(H,48,56)(H,57,58,59)(H,60,61,62);;/q;2*+1/p-2/b51-49+,52-50+;;.
What are the key properties of disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate?
disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate has a molecular weight of 936.89 g/mol, XLogP of 4.41, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate is sourced from PubChem (CID 136714728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).