4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid

C39H40N2O9S3 — CID 146163096

IUPAC4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid
SMILESCC1=CC(=C(c2cc(C)c(Nc3c(C)cc(S(=O)(=O)O)cc3C)c(C)c2)c2ccccc2S(=O)(=O)O)C=C(C)C1=Nc1c(C)cc(S(=O)(=O)O)cc1C
InChIInChI=1S/C39H40N2O9S3/c1-21-13-29(14-22(2)36(21)40-38-25(5)17-31(18-26(38)6)51(42,43)44)35(33-11-9-10-12-34(33)53(48,49)50)30-15-23(3)37(24(4)16-30)41-39-27(7)19-32(20-28(39)8)52(45,46)47/h9-20,40H,1-8H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-30-,41-37-
InChIKeyDAZSRVQTIXCRQI-IORDTSFMSA-N
MW776.96 g/mol
LogP8.50
Rot. Bonds8

About 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid

4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid (PubChem CID 146163096) has the molecular formula C39H40N2O9S3 and a molecular weight of 776.96 g/mol. Its IUPAC name is 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid
PubChem CID146163096
Molecular FormulaC39H40N2O9S3
Molecular Weight776.96 g/mol
Exact Mass776.19
IUPAC Name4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid
SMILESCC1=CC(=C(c2cc(C)c(Nc3c(C)cc(S(=O)(=O)O)cc3C)c(C)c2)c2ccccc2S(=O)(=O)O)C=C(C)C1=Nc1c(C)cc(S(=O)(=O)O)cc1C
InChIInChI=1S/C39H40N2O9S3/c1-21-13-29(14-22(2)36(21)40-38-25(5)17-31(18-26(38)6)51(42,43)44)35(33-11-9-10-12-34(33)53(48,49)50)30-15-23(3)37(24(4)16-30)41-39-27(7)19-32(20-28(39)8)52(45,46)47/h9-20,40H,1-8H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-30-,41-37-
InChIKeyDAZSRVQTIXCRQI-IORDTSFMSA-N
XLogP8.50
TPSA187.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.96
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid with MolForge

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Related Compounds

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CID 87071375
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CID 159803394
2-[[3-[[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-(2-sulfophenyl)methylidene]-5-methyl-6-oxocyclohexa-1,4-dien-1-yl]methyl-(carboxymethyl)amino]acetic acid
CID 3523116
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid
CID 23422379
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CID 15706019
2-methylbenzenesulfonic acid
CID 6925
4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid
CID 14317961
lithium;2-sulfobenzoic acid;chloride
CID 87872456
benzoic acid;2-sulfobenzoic acid
CID 88764691
4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid
CID 171721679
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CID 54049338

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid?
The IUPAC name of 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid (CID 146163096) is 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid is CC1=CC(=C(c2cc(C)c(Nc3c(C)cc(S(=O)(=O)O)cc3C)c(C)c2)c2ccccc2S(=O)(=O)O)C=C(C)C1=Nc1c(C)cc(S(=O)(=O)O)cc1C.
What is the InChIKey of 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid?
The InChIKey is DAZSRVQTIXCRQI-IORDTSFMSA-N. The full InChI is InChI=1S/C39H40N2O9S3/c1-21-13-29(14-22(2)36(21)40-38-25(5)17-31(18-26(38)6)51(42,43)44)35(33-11-9-10-12-34(33)53(48,49)50)30-15-23(3)37(24(4)16-30)41-39-27(7)19-32(20-28(39)8)52(45,46)47/h9-20,40H,1-8H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-30-,41-37-.
What are the key properties of 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid?
4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid has a molecular weight of 776.96 g/mol, XLogP of 8.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 146163096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).