disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

C29H19N5Na2O7S — CID 6506414

IUPACdisodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESNc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4\C=CC(=O)C(C(=O)[O-])=C4)cc3)cc1)C(S(=O)(=O)[O-])=C2.[Na+].[Na+]
InChIInChI=1S/C29H21N5O7S.2Na/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38;;/h1-15,31-32H,30H2,(H,37,38)(H,39,40,41);;/q;2*+1/p-2/b33-22+,34-27+;;
InChIKeyAWTOFMYNXWEQQW-NCUSJIHCSA-L
MW627.55 g/mol
LogP-3.92
Rot. Bonds7

About disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 6506414) has the molecular formula C29H19N5Na2O7S and a molecular weight of 627.55 g/mol. Its IUPAC name is disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namedisodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID6506414
Molecular FormulaC29H19N5Na2O7S
Molecular Weight627.55 g/mol
Exact Mass627.08
IUPAC Namedisodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESNc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4\C=CC(=O)C(C(=O)[O-])=C4)cc3)cc1)C(S(=O)(=O)[O-])=C2.[Na+].[Na+]
InChIInChI=1S/C29H21N5O7S.2Na/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38;;/h1-15,31-32H,30H2,(H,37,38)(H,39,40,41);;/q;2*+1/p-2/b33-22+,34-27+;;
InChIKeyAWTOFMYNXWEQQW-NCUSJIHCSA-L
XLogP-3.92
TPSA206.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.55
LogP ≤ 5-3.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 6506414) is disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is Nc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4\C=CC(=O)C(C(=O)[O-])=C4)cc3)cc1)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is AWTOFMYNXWEQQW-NCUSJIHCSA-L. The full InChI is InChI=1S/C29H21N5O7S.2Na/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38;;/h1-15,31-32H,30H2,(H,37,38)(H,39,40,41);;/q;2*+1/p-2/b33-22+,34-27+;;.
What are the key properties of disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 627.55 g/mol, XLogP of -3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 6506414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).