2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

C20H17N3O9S3-2 — CID 3310214

IUPAC2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILES[H]/N=C1\C(C)=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)[O-])c2)C=C1S(=O)(=O)O
InChIInChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-2/b23-20+
InChIKeyFKDGKTNDRAXENR-BSYVCWPDSA-L
MW539.57 g/mol
LogP1.21
Rot. Bonds5

About 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (PubChem CID 3310214) has the molecular formula C20H17N3O9S3-2 and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

Molecular Properties

Compound Name2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
PubChem CID3310214
Molecular FormulaC20H17N3O9S3-2
Molecular Weight539.57 g/mol
Exact Mass539.01
IUPAC Name2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILES[H]/N=C1\C(C)=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)[O-])c2)C=C1S(=O)(=O)O
InChIInChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-2/b23-20+
InChIKeyFKDGKTNDRAXENR-BSYVCWPDSA-L
XLogP1.21
TPSA244.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate
CID 3693425
disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene
CID 173138793
4-[(4-amino-3-methylphenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline;hydrochloride
CID 14454445
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
lithium 2,5-diaminobenzenesulfonate
CID 101305300
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
4,6-diaminobenzene-1,3-disulfonate;bis(dimethylazanium)
CID 139769877
tripotassium;5-aminobenzene-1,2,4-trisulfonate
CID 101305566
5-amino-3-imino-4-oxonaphthalene-2-sulfonic acid;4-methylaniline;bis(sulfur trioxide)
CID 159575231
2-amino-5-(hydroxyamino)benzenesulfonic acid
CID 89039336

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The IUPAC name of 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (CID 3310214) is 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.
What is the SMILES notation for 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The canonical SMILES for 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is [H]/N=C1\C(C)=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)[O-])c2)C=C1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The InChIKey is FKDGKTNDRAXENR-BSYVCWPDSA-L. The full InChI is InChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-2/b23-20+.
What are the key properties of 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate has a molecular weight of 539.57 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is sourced from PubChem (CID 3310214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).