3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

C29H19N5O7S-2 — CID 6847743

IUPAC3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILES[H]/N=C1\C=CC2=CC(S(=O)(=O)[O-])=CC(=O)C2=C1NNc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)cc1
InChIInChI=1S/C29H21N5O7S/c30-24-11-5-18-13-22(42(39,40)41)15-26(36)27(18)28(24)34-32-20-8-3-17(4-9-20)16-1-6-19(7-2-16)31-33-21-10-12-25(35)23(14-21)29(37)38/h1-15,30-32,34H,(H,37,38)(H,39,40,41)/p-2/b30-24+,33-21?
InChIKeyWOYFDDSJACNUFF-UWOPOZHASA-L
MW581.57 g/mol
LogP1.64
Rot. Bonds8

About 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 6847743) has the molecular formula C29H19N5O7S-2 and a molecular weight of 581.57 g/mol. Its IUPAC name is 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID6847743
Molecular FormulaC29H19N5O7S-2
Molecular Weight581.57 g/mol
Exact Mass581.10
IUPAC Name3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILES[H]/N=C1\C=CC2=CC(S(=O)(=O)[O-])=CC(=O)C2=C1NNc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)cc1
InChIInChI=1S/C29H21N5O7S/c30-24-11-5-18-13-22(42(39,40)41)15-26(36)27(18)28(24)34-32-20-8-3-17(4-9-20)16-1-6-19(7-2-16)31-33-21-10-12-25(35)23(14-21)29(37)38/h1-15,30-32,34H,(H,37,38)(H,39,40,41)/p-2/b30-24+,33-21?
InChIKeyWOYFDDSJACNUFF-UWOPOZHASA-L
XLogP1.64
TPSA203.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 6847743) is 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is [H]/N=C1\C=CC2=CC(S(=O)(=O)[O-])=CC(=O)C2=C1NNc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)cc1.
What is the InChIKey of 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is WOYFDDSJACNUFF-UWOPOZHASA-L. The full InChI is InChI=1S/C29H21N5O7S/c30-24-11-5-18-13-22(42(39,40)41)15-26(36)27(18)28(24)34-32-20-8-3-17(4-9-20)16-1-6-19(7-2-16)31-33-21-10-12-25(35)23(14-21)29(37)38/h1-15,30-32,34H,(H,37,38)(H,39,40,41)/p-2/b30-24+,33-21?.
What are the key properties of 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 581.57 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[2-(2-imino-8-oxo-6-sulfonatonaphthalen-1-yl)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 6847743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).