(3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid

C32H25N7O8S2 — CID 5474108

IUPAC(3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid
SMILESNc1cccc(N/N=C2/C(=O)c3ccc(Nc4ccc5c(c4)C=C(S(=O)(=O)O)/C(=N\Nc4cccc(N)c4)C5=O)cc3C=C2S(=O)(=O)O)c1
InChIInChI=1S/C32H25N7O8S2/c33-19-3-1-5-23(15-19)36-38-29-27(48(42,43)44)13-17-11-21(7-9-25(17)31(29)40)35-22-8-10-26-18(12-22)14-28(49(45,46)47)30(32(26)41)39-37-24-6-2-4-20(34)16-24/h1-16,35-37H,33-34H2,(H,42,43,44)(H,45,46,47)/b38-29+,39-30+
InChIKeyGUXXLLAHPRKIPC-VAEWZZBXSA-N
MW699.73 g/mol
LogP4.38
Rot. Bonds8

About (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid

(3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid (PubChem CID 5474108) has the molecular formula C32H25N7O8S2 and a molecular weight of 699.73 g/mol. Its IUPAC name is (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name(3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid
PubChem CID5474108
Molecular FormulaC32H25N7O8S2
Molecular Weight699.73 g/mol
Exact Mass699.12
IUPAC Name(3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid
SMILESNc1cccc(N/N=C2/C(=O)c3ccc(Nc4ccc5c(c4)C=C(S(=O)(=O)O)/C(=N\Nc4cccc(N)c4)C5=O)cc3C=C2S(=O)(=O)O)c1
InChIInChI=1S/C32H25N7O8S2/c33-19-3-1-5-23(15-19)36-38-29-27(48(42,43)44)13-17-11-21(7-9-25(17)31(29)40)35-22-8-10-26-18(12-22)14-28(49(45,46)47)30(32(26)41)39-37-24-6-2-4-20(34)16-24/h1-16,35-37H,33-34H2,(H,42,43,44)(H,45,46,47)/b38-29+,39-30+
InChIKeyGUXXLLAHPRKIPC-VAEWZZBXSA-N
XLogP4.38
TPSA255.73 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.73
LogP ≤ 54.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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 (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid?
The IUPAC name of (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid (CID 5474108) is (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid.
What is the SMILES notation for (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid?
The canonical SMILES for (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid is Nc1cccc(N/N=C2/C(=O)c3ccc(Nc4ccc5c(c4)C=C(S(=O)(=O)O)/C(=N\Nc4cccc(N)c4)C5=O)cc3C=C2S(=O)(=O)O)c1.
What is the InChIKey of (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid?
The InChIKey is GUXXLLAHPRKIPC-VAEWZZBXSA-N. The full InChI is InChI=1S/C32H25N7O8S2/c33-19-3-1-5-23(15-19)36-38-29-27(48(42,43)44)13-17-11-21(7-9-25(17)31(29)40)35-22-8-10-26-18(12-22)14-28(49(45,46)47)30(32(26)41)39-37-24-6-2-4-20(34)16-24/h1-16,35-37H,33-34H2,(H,42,43,44)(H,45,46,47)/b38-29+,39-30+.
What are the key properties of (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid?
(3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid has a molecular weight of 699.73 g/mol, XLogP of 4.38, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 5474108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).