(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C46H34N10O13S3 — CID 6857857

IUPAC(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCc1cc(/N=N/c2cc3c(cc2S(=O)(=O)O)C=C(S(=O)(=O)O)/C(=N/Nc2ccc(S(=O)(=O)O)c4ccccc24)C3=O)c(N)c(/N=N/c2ccc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c1N
InChIInChI=1S/C46H34N10O13S3/c1-23-18-36(42(48)44(41(23)47)56-50-28-12-8-25(9-13-28)24-6-10-27(11-7-24)49-51-29-14-16-37(57)33(21-29)46(59)60)54-53-35-22-32-26(19-39(35)71(64,65)66)20-40(72(67,68)69)43(45(32)58)55-52-34-15-17-38(70(61,62)63)31-5-3-2-4-30(31)34/h2-22,49,52H,47-48H2,1H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b51-29-,54-53+,55-43-,56-50+
InChIKeyQSFNLKGHNLVTRS-NMEWNRMQSA-N
MW1031.04 g/mol
LogP8.11
Rot. Bonds13

About (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 6857857) has the molecular formula C46H34N10O13S3 and a molecular weight of 1031.04 g/mol. Its IUPAC name is (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID6857857
Molecular FormulaC46H34N10O13S3
Molecular Weight1031.04 g/mol
Exact Mass1030.15
IUPAC Name(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCc1cc(/N=N/c2cc3c(cc2S(=O)(=O)O)C=C(S(=O)(=O)O)/C(=N/Nc2ccc(S(=O)(=O)O)c4ccccc24)C3=O)c(N)c(/N=N/c2ccc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c1N
InChIInChI=1S/C46H34N10O13S3/c1-23-18-36(42(48)44(41(23)47)56-50-28-12-8-25(9-13-28)24-6-10-27(11-7-24)49-51-29-14-16-37(57)33(21-29)46(59)60)54-53-35-22-32-26(19-39(35)71(64,65)66)20-40(72(67,68)69)43(45(32)58)55-52-34-15-17-38(70(61,62)63)31-5-3-2-4-30(31)34/h2-22,49,52H,47-48H2,1H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b51-29-,54-53+,55-43-,56-50+
InChIKeyQSFNLKGHNLVTRS-NMEWNRMQSA-N
XLogP8.11
TPSA384.81 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.04
LogP ≤ 58.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid with MolForge

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Related Compounds

(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6176391
3-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6823276
(3Z)-3-[[4-[4-[[2,4-diamino-3-[(4-phenylphenyl)diazenyl]-5-sulfophenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6522978
(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6335858
3-[[4-[4-[[2,4-diamino-3-[(3-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6811512
sodium (3Z)-3-[[4-[4-[[2,4-diamino-3-[[4-(carboxymethyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 54603300
(3E)-3-[[4-[4-[[2,4-diamino-5-methyl-3-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 6111849
CID 71299666
CID 71299666
(3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 54611660
(6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 56843013
disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate
CID 170843330
4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 74089549

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 6857857) is (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is Cc1cc(/N=N/c2cc3c(cc2S(=O)(=O)O)C=C(S(=O)(=O)O)/C(=N/Nc2ccc(S(=O)(=O)O)c4ccccc24)C3=O)c(N)c(/N=N/c2ccc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)cc3)cc2)c1N.
What is the InChIKey of (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is QSFNLKGHNLVTRS-NMEWNRMQSA-N. The full InChI is InChI=1S/C46H34N10O13S3/c1-23-18-36(42(48)44(41(23)47)56-50-28-12-8-25(9-13-28)24-6-10-27(11-7-24)49-51-29-14-16-37(57)33(21-29)46(59)60)54-53-35-22-32-26(19-39(35)71(64,65)66)20-40(72(67,68)69)43(45(32)58)55-52-34-15-17-38(70(61,62)63)31-5-3-2-4-30(31)34/h2-22,49,52H,47-48H2,1H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b51-29-,54-53+,55-43-,56-50+.
What are the key properties of (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
(3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 1031.04 g/mol, XLogP of 8.11, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[4-[[2,6-diamino-3-methyl-5-[[(7E)-8-oxo-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 6857857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).