3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate

C34H21N6O11S2-3 — CID 6815614

IUPAC3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1cccc(C(=O)[O-])c1)C2=O
InChIInChI=1S/C34H24N6O11S2/c41-31-25-11-9-22(14-19(25)16-27(52(46,47)48)29(31)39-37-21-6-2-1-3-7-21)35-34(45)36-23-10-12-26-20(15-23)17-28(53(49,50)51)30(32(26)42)40-38-24-8-4-5-18(13-24)33(43)44/h1-17,37-38H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51)/p-3
InChIKeyFOLXXPFLUZAGJK-UHFFFAOYSA-K
MW753.71 g/mol
LogP2.80
Rot. Bonds9

About 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate

3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate (PubChem CID 6815614) has the molecular formula C34H21N6O11S2-3 and a molecular weight of 753.71 g/mol. Its IUPAC name is 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
PubChem CID6815614
Molecular FormulaC34H21N6O11S2-3
Molecular Weight753.71 g/mol
Exact Mass753.07
IUPAC Name3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1cccc(C(=O)[O-])c1)C2=O
InChIInChI=1S/C34H24N6O11S2/c41-31-25-11-9-22(14-19(25)16-27(52(46,47)48)29(31)39-37-21-6-2-1-3-7-21)35-34(45)36-23-10-12-26-20(15-23)17-28(53(49,50)51)30(32(26)42)40-38-24-8-4-5-18(13-24)33(43)44/h1-17,37-38H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51)/p-3
InChIKeyFOLXXPFLUZAGJK-UHFFFAOYSA-K
XLogP2.80
TPSA278.58 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.71
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071
7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 6815936
tetrasodium;(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 90475253
3-[(3-aminophenyl)hydrazinylidene]-7-[[6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate
CID 6824354
trisodium;2-[(2Z)-2-[6-[[4-[2-(6-benzamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylbenzoyl]amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 172966728
trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 11971349
3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid
CID 6912963
4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 6335455
5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137145956
(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid
CID 54601412
disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate
CID 57353129
disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 90476759

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The IUPAC name of 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate (CID 6815614) is 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate.
What is the SMILES notation for 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The canonical SMILES for 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1cccc(C(=O)[O-])c1)C2=O.
What is the InChIKey of 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The InChIKey is FOLXXPFLUZAGJK-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H24N6O11S2/c41-31-25-11-9-22(14-19(25)16-27(52(46,47)48)29(31)39-37-21-6-2-1-3-7-21)35-34(45)36-23-10-12-26-20(15-23)17-28(53(49,50)51)30(32(26)42)40-38-24-8-4-5-18(13-24)33(43)44/h1-17,37-38H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51)/p-3.
What are the key properties of 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate has a molecular weight of 753.71 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate is sourced from PubChem (CID 6815614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).