disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

C28H20N4Na2O8 — CID 11082479

IUPACdisodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCOc1cc(-c2ccc(N/N=C3\C=CC(=O)C(C(=O)[O-])=C3)c(OC)c2)ccc1N/N=C1/C=CC(=O)C(C(=O)[O-])=C1.[Na+].[Na+]
InChIInChI=1S/C28H22N4O8.2Na/c1-39-25-11-15(3-7-21(25)31-29-17-5-9-23(33)19(13-17)27(35)36)16-4-8-22(26(12-16)40-2)32-30-18-6-10-24(34)20(14-18)28(37)38;;/h3-14,31-32H,1-2H3,(H,35,36)(H,37,38);;/q;2*+1/p-2/b29-17-,30-18+;;
InChIKeyMNQSTAAPQBNDFT-XWSIBJGRSA-L
MW586.47 g/mol
LogP-5.45
Rot. Bonds9

About disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate

disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 11082479) has the molecular formula C28H20N4Na2O8 and a molecular weight of 586.47 g/mol. Its IUPAC name is disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namedisodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID11082479
Molecular FormulaC28H20N4Na2O8
Molecular Weight586.47 g/mol
Exact Mass586.11
IUPAC Namedisodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCOc1cc(-c2ccc(N/N=C3\C=CC(=O)C(C(=O)[O-])=C3)c(OC)c2)ccc1N/N=C1/C=CC(=O)C(C(=O)[O-])=C1.[Na+].[Na+]
InChIInChI=1S/C28H22N4O8.2Na/c1-39-25-11-15(3-7-21(25)31-29-17-5-9-23(33)19(13-17)27(35)36)16-4-8-22(26(12-16)40-2)32-30-18-6-10-24(34)20(14-18)28(37)38;;/h3-14,31-32H,1-2H3,(H,35,36)(H,37,38);;/q;2*+1/p-2/b29-17-,30-18+;;
InChIKeyMNQSTAAPQBNDFT-XWSIBJGRSA-L
XLogP-5.45
TPSA181.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.47
LogP ≤ 5-5.45
H-Bond Donors ≤ 52
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'}

Analyze disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate with MolForge

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Related Compounds

tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate
CID 90475295
(4Z)-4-[[4-[4-[(2Z)-2-[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-3-oxo-N-phenylnaphthalene-2-carboximidic acid
CID 172916888
azanium;potassium;sodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 56841302
(6Z)-4-amino-3-[[2-methoxy-4-[3-methoxy-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-[(4-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 6337288
trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 22836623
(3Z)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6328098
2-[[(6Z)-2-amino-6-[[2-methoxy-4-[3-methoxy-4-[(2Z)-2-(2-oxo-6-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
CID 6336712
4-ethylsulfonyl-N-[4-[4-[(4-ethylsulfonylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 43981188
3-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 85038775
2-methoxy-N-[2-methoxy-4-[3-methoxy-4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 1119717
N-[4-[4-[(3,5-dimethylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-3,5-dimethylbenzamide
CID 4537878
N-[4-[4-(cyclohexanecarbonylamino)-3-methoxyphenyl]-2-methoxyphenyl]cyclohexanecarboxamide
CID 3502281

Frequently Asked Questions

What is the IUPAC name of disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 11082479) is disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is COc1cc(-c2ccc(N/N=C3\C=CC(=O)C(C(=O)[O-])=C3)c(OC)c2)ccc1N/N=C1/C=CC(=O)C(C(=O)[O-])=C1.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is MNQSTAAPQBNDFT-XWSIBJGRSA-L. The full InChI is InChI=1S/C28H22N4O8.2Na/c1-39-25-11-15(3-7-21(25)31-29-17-5-9-23(33)19(13-17)27(35)36)16-4-8-22(26(12-16)40-2)32-30-18-6-10-24(34)20(14-18)28(37)38;;/h3-14,31-32H,1-2H3,(H,35,36)(H,37,38);;/q;2*+1/p-2/b29-17-,30-18+;;.
What are the key properties of disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate?
disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 586.47 g/mol, XLogP of -5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E)-3-[[4-[4-[(2Z)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 11082479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).