4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

C39H28N8O12S3 — CID 57354036

IUPAC4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
SMILESNc1c(/N=N/c2ccc(C(=O)Nc3ccc(NN=C4C=CC(=O)c5cccc(S(=O)(=O)O)c54)cc3)cc2)c(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)O)=C2
InChIInChI=1S/C39H28N8O12S3/c40-35-33-22(20-32(62(57,58)59)37(38(33)49)47-43-24-5-2-1-3-6-24)19-31(61(54,55)56)36(35)46-44-25-11-9-21(10-12-25)39(50)41-23-13-15-26(16-14-23)42-45-28-17-18-29(48)27-7-4-8-30(34(27)28)60(51,52)53/h1-20,42-43H,40H2,(H,41,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b45-28?,46-44+,47-37?
InChIKeyDZDYYWROAFAROW-ZWSYQMTLSA-N
MW896.90 g/mol
LogP5.89
Rot. Bonds11

About 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (PubChem CID 57354036) has the molecular formula C39H28N8O12S3 and a molecular weight of 896.90 g/mol. Its IUPAC name is 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
PubChem CID57354036
Molecular FormulaC39H28N8O12S3
Molecular Weight896.90 g/mol
Exact Mass896.10
IUPAC Name4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
SMILESNc1c(/N=N/c2ccc(C(=O)Nc3ccc(NN=C4C=CC(=O)c5cccc(S(=O)(=O)O)c54)cc3)cc2)c(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)O)=C2
InChIInChI=1S/C39H28N8O12S3/c40-35-33-22(20-32(62(57,58)59)37(38(33)49)47-43-24-5-2-1-3-6-24)19-31(61(54,55)56)36(35)46-44-25-11-9-21(10-12-25)39(50)41-23-13-15-26(16-14-23)42-45-28-17-18-29(48)27-7-4-8-30(34(27)28)60(51,52)53/h1-20,42-43H,40H2,(H,41,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b45-28?,46-44+,47-37?
InChIKeyDZDYYWROAFAROW-ZWSYQMTLSA-N
XLogP5.89
TPSA325.87 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500896.90
LogP ≤ 55.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

N-[4-[(2Z)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]phenyl]-4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]benzenecarboximidic acid
CID 172936257
(6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 56843013
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 54421966
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 74934341
trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate
CID 170844855
(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
trisodium;4-amino-3-[[4-[[4-amino-6-oxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexa-1,4-dien-1-yl]diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 57354487
(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5479856
trisodium;(6Z)-4-amino-3-[[4-[4-[(4-amino-2-oxidophenyl)diazenyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalene-2-sulfonate
CID 101151748
trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
CID 11971358
5-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]hydrazinylidene]-6-[(3-nitrophenyl)diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
CID 6791221
5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137145956

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (CID 57354036) is 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is Nc1c(/N=N/c2ccc(C(=O)Nc3ccc(NN=C4C=CC(=O)c5cccc(S(=O)(=O)O)c54)cc3)cc2)c(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)O)=C2.
What is the InChIKey of 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?
The InChIKey is DZDYYWROAFAROW-ZWSYQMTLSA-N. The full InChI is InChI=1S/C39H28N8O12S3/c40-35-33-22(20-32(62(57,58)59)37(38(33)49)47-43-24-5-2-1-3-6-24)19-31(61(54,55)56)36(35)46-44-25-11-9-21(10-12-25)39(50)41-23-13-15-26(16-14-23)42-45-28-17-18-29(48)27-7-4-8-30(34(27)28)60(51,52)53/h1-20,42-43H,40H2,(H,41,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b45-28?,46-44+,47-37?.
What are the key properties of 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?
4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid has a molecular weight of 896.90 g/mol, XLogP of 5.89, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-3-[[4-[[4-[2-(4-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 57354036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).