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

C42H27N6Na3O12S2 — CID 172966728

IUPACtrisodium;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
SMILESCc1cc(C(=O)Nc2ccc3c(c2)C=C(S(=O)(=O)[O-])/C(=N\Nc2ccccc2C(=O)[O-])C3=O)ccc1NN=C1C(=O)c2ccc(NC(=O)c3ccccc3)cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H30N6O12S2.3Na/c1-22-17-24(41(52)44-28-13-15-30-26(19-28)21-35(62(58,59)60)37(39(30)50)48-46-33-10-6-5-9-31(33)42(53)54)11-16-32(22)45-47-36-34(61(55,56)57)20-25-18-27(12-14-29(25)38(36)49)43-40(51)23-7-3-2-4-8-23;;;/h2-21,45-46H,1H3,(H,43,51)(H,44,52)(H,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3/b47-36?,48-37+;;;
InChIKeyGYVGOSPMFXKUTA-CBACFAJASA-K
MW940.81 g/mol
LogP-5.02
Rot. Bonds11

About 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

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 (PubChem CID 172966728) has the molecular formula C42H27N6Na3O12S2 and a molecular weight of 940.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrisodium;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
PubChem CID172966728
Molecular FormulaC42H27N6Na3O12S2
Molecular Weight940.81 g/mol
Exact Mass940.08
IUPAC Nametrisodium;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
SMILESCc1cc(C(=O)Nc2ccc3c(c2)C=C(S(=O)(=O)[O-])/C(=N\Nc2ccccc2C(=O)[O-])C3=O)ccc1NN=C1C(=O)c2ccc(NC(=O)c3ccccc3)cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H30N6O12S2.3Na/c1-22-17-24(41(52)44-28-13-15-30-26(19-28)21-35(62(58,59)60)37(39(30)50)48-46-33-10-6-5-9-31(33)42(53)54)11-16-32(22)45-47-36-34(61(55,56)57)20-25-18-27(12-14-29(25)38(36)49)43-40(51)23-7-3-2-4-8-23;;;/h2-21,45-46H,1H3,(H,43,51)(H,44,52)(H,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3/b47-36?,48-37+;;;
InChIKeyGYVGOSPMFXKUTA-CBACFAJASA-K
XLogP-5.02
TPSA295.65 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.81
LogP ≤ 5-5.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 6815614
7-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 6784974
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
5-[[4-[[4-[2-(6-benzamido-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137145956
tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 11205352
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
(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071
(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5479856
7-[(4-benzamidobenzoyl)amino]-3-[[4-[(4-hydroperoxysulfinylphenyl)diazenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfinoperoxoic acid
CID 6787005
tetrasodium;2-[[4-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 90471304
(3E)-3-[(2-methoxyphenyl)hydrazinylidene]-4-oxo-7-[[(6E)-5-oxo-7-sulfo-6-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonic acid
CID 20844399
disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
CID 11714927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)Nc2ccc3c(c2)C=C(S(=O)(=O)[O-])/C(=N\Nc2ccccc2C(=O)[O-])C3=O)ccc1NN=C1C(=O)c2ccc(NC(=O)c3ccccc3)cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is GYVGOSPMFXKUTA-CBACFAJASA-K. The full InChI is InChI=1S/C42H30N6O12S2.3Na/c1-22-17-24(41(52)44-28-13-15-30-26(19-28)21-35(62(58,59)60)37(39(30)50)48-46-33-10-6-5-9-31(33)42(53)54)11-16-32(22)45-47-36-34(61(55,56)57)20-25-18-27(12-14-29(25)38(36)49)43-40(51)23-7-3-2-4-8-23;;;/h2-21,45-46H,1H3,(H,43,51)(H,44,52)(H,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3/b47-36?,48-37+;;;.
What are the key properties of 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?
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 has a molecular weight of 940.81 g/mol, XLogP of -5.02, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172966728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).