2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper

C20H17CuN5O9S2 — CID 135705167

IUPAC2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper
SMILESNC1=CC(S(=O)(=O)O)=C/C(=N\N/C(=N\Nc2cc(S(=O)(=O)O)ccc2C(=O)O)c2ccccc2)C1=O.[Cu]
InChIInChI=1S/C20H17N5O9S2.Cu/c21-15-8-13(36(32,33)34)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-9-12(35(29,30)31)6-7-14(16)20(27)28;/h1-10,22H,21H2,(H,24,25)(H,27,28)(H,29,30,31)(H,32,33,34);/b23-17+;
InChIKeyVNSCGVOKTAXMCV-YFZNFVDXSA-N
MW599.06 g/mol
LogP0.55
Rot. Bonds7

About 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper

2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper (PubChem CID 135705167) has the molecular formula C20H17CuN5O9S2 and a molecular weight of 599.06 g/mol. Its IUPAC name is 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper.

Molecular Properties

Compound Name2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper
PubChem CID135705167
Molecular FormulaC20H17CuN5O9S2
Molecular Weight599.06 g/mol
Exact Mass597.98
IUPAC Name2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper
SMILESNC1=CC(S(=O)(=O)O)=C/C(=N\N/C(=N\Nc2cc(S(=O)(=O)O)ccc2C(=O)O)c2ccccc2)C1=O.[Cu]
InChIInChI=1S/C20H17N5O9S2.Cu/c21-15-8-13(36(32,33)34)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-9-12(35(29,30)31)6-7-14(16)20(27)28;/h1-10,22H,21H2,(H,24,25)(H,27,28)(H,29,30,31)(H,32,33,34);/b23-17+;
InChIKeyVNSCGVOKTAXMCV-YFZNFVDXSA-N
XLogP0.55
TPSA237.91 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.06
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper with MolForge

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Related Compounds

[(Z)-[[3-[(4-aminophenyl)diazenyl]phenyl]-[(2Z)-2-(6-oxo-3,5-disulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]methylidene]amino]-(2-carboxy-5-sulfophenyl)azanide;copper(1+)
CID 135596656
CID 162394261
CID 162394261
2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-4-sulfobenzoic acid
CID 135430241
2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper
CID 135621675
4-sulfophthalic acid;trihydrochloride
CID 173375578
2-[[2-[[2-hydroxy-3-(methylamino)-5-sulfophenyl]hydrazinylidene]-2-phenylethylidene]amino]benzoic acid
CID 135984627
2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid
CID 66787006
2-[[N-(3-amino-2-hydroxy-5-sulfoanilino)-C-phenylcarbonimidoyl]diazenyl]-5-(trioxidanylsulfanyl)benzoic acid
CID 148964233
2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid
CID 10952812
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
CID 87378552
CID 87378552
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper?
The IUPAC name of 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper (CID 135705167) is 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper.
What is the SMILES notation for 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper?
The canonical SMILES for 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper is NC1=CC(S(=O)(=O)O)=C/C(=N\N/C(=N\Nc2cc(S(=O)(=O)O)ccc2C(=O)O)c2ccccc2)C1=O.[Cu].
What is the InChIKey of 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper?
The InChIKey is VNSCGVOKTAXMCV-YFZNFVDXSA-N. The full InChI is InChI=1S/C20H17N5O9S2.Cu/c21-15-8-13(36(32,33)34)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-9-12(35(29,30)31)6-7-14(16)20(27)28;/h1-10,22H,21H2,(H,24,25)(H,27,28)(H,29,30,31)(H,32,33,34);/b23-17+;.
What are the key properties of 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper?
2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper has a molecular weight of 599.06 g/mol, XLogP of 0.55, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[(2E)-2-(5-amino-6-oxo-3-sulfocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper is sourced from PubChem (CID 135705167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).