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

C31H32N2O13S — CID 3523116

IUPAC2-[[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
SMILESCC1=CC(=C(c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(CN(CC(=O)O)CC(=O)O)C1=O
InChIInChI=1S/C31H32N2O13S/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46)
InChIKeySESORLVFYDXIDP-UHFFFAOYSA-N
MW672.66 g/mol
LogP1.65
Rot. Bonds15

About 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

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 (PubChem CID 3523116) has the molecular formula C31H32N2O13S and a molecular weight of 672.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID3523116
Molecular FormulaC31H32N2O13S
Molecular Weight672.66 g/mol
Exact Mass672.16
IUPAC Name2-[[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
SMILESCC1=CC(=C(c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(CN(CC(=O)O)CC(=O)O)C1=O
InChIInChI=1S/C31H32N2O13S/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46)
InChIKeySESORLVFYDXIDP-UHFFFAOYSA-N
XLogP1.65
TPSA247.35 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.66
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
Bromophenol Blue sodium salt, Technical grade
CID 87071375
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
dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
CID 155613059
[4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium
CID 158841338
3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid
CID 171527942
2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;hydrate
CID 153440454
3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid
CID 68616955
2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 5242005
benzene-1,4-disulfonic acid;2-[bis(carboxymethyl)amino]acetic acid
CID 174826540
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=C(c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(CN(CC(=O)O)CC(=O)O)C1=O.
What is the InChIKey of 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?
The InChIKey is SESORLVFYDXIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O13S/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46).
What are the key properties of 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?
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 has a molecular weight of 672.66 g/mol, XLogP of 1.65, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3523116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).