disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate

C33H24N8Na2O9S2 — CID 5483422

IUPACdisodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate
SMILESNc1cccc(N/N=C2/C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])/C(=N/Nc4cccc(N)c4)C5=O)cc3C=C2S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C33H26N8O9S2.2Na/c34-19-3-1-5-23(15-19)38-40-29-27(51(45,46)47)13-17-11-21(7-9-25(17)31(29)42)36-33(44)37-22-8-10-26-18(12-22)14-28(52(48,49)50)30(32(26)43)41-39-24-6-2-4-20(35)16-24;;/h1-16,38-39H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b40-29-,41-30+;;
InChIKeyATQSXQMGHWOGLC-OGFZCKKJSA-L
MW786.72 g/mol
LogP-2.40
Rot. Bonds8

About disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate

disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate (PubChem CID 5483422) has the molecular formula C33H24N8Na2O9S2 and a molecular weight of 786.72 g/mol. Its IUPAC name is disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate
PubChem CID5483422
Molecular FormulaC33H24N8Na2O9S2
Molecular Weight786.72 g/mol
Exact Mass786.09
IUPAC Namedisodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate
SMILESNc1cccc(N/N=C2/C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])/C(=N/Nc4cccc(N)c4)C5=O)cc3C=C2S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C33H26N8O9S2.2Na/c34-19-3-1-5-23(15-19)38-40-29-27(51(45,46)47)13-17-11-21(7-9-25(17)31(29)42)36-33(44)37-22-8-10-26-18(12-22)14-28(52(48,49)50)30(32(26)43)41-39-24-6-2-4-20(35)16-24;;/h1-16,38-39H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b40-29-,41-30+;;
InChIKeyATQSXQMGHWOGLC-OGFZCKKJSA-L
XLogP-2.40
TPSA290.49 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.72
LogP ≤ 5-2.40
H-Bond Donors ≤ 56
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate?
The IUPAC name of disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate (CID 5483422) is disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate?
The canonical SMILES for disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate is Nc1cccc(N/N=C2/C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])/C(=N/Nc4cccc(N)c4)C5=O)cc3C=C2S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate?
The InChIKey is ATQSXQMGHWOGLC-OGFZCKKJSA-L. The full InChI is InChI=1S/C33H26N8O9S2.2Na/c34-19-3-1-5-23(15-19)38-40-29-27(51(45,46)47)13-17-11-21(7-9-25(17)31(29)42)36-33(44)37-22-8-10-26-18(12-22)14-28(52(48,49)50)30(32(26)43)41-39-24-6-2-4-20(35)16-24;;/h1-16,38-39H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b40-29-,41-30+;;.
What are the key properties of disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate?
disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate has a molecular weight of 786.72 g/mol, XLogP of -2.40, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate is sourced from PubChem (CID 5483422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).