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3244-88-0 molecular structure
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disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-iminiumyl-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate

ChemBase ID: 127485
Molecular Formular: C20H17N3Na2O9S3
Molecular Mass: 585.53822
Monoisotopic Mass: 584.9922307
SMILES and InChIs

SMILES:
[Na+].[Na+].O=S(=O)([O-])C1=C/C(=C(\c2ccc(N)c(c2)S(=O)(=O)[O-])/c2cc(c(N)c(C)c2)S(=O)(=O)[O-])/C=CC1=[NH2+]
Canonical SMILES:
Cc1cc(cc(c1N)S(=O)(=O)[O-])/C(=C/1\C=CC(=[NH2+])C(=C1)S(=O)(=O)[O-])/c1ccc(c(c1)S(=O)(=O)[O-])N.[Na+].[Na+]
InChI:
InChI=1S/C20H19N3O9S3.2Na/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;;/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
InChIKey:
RZUBARUFLYGOGC-UHFFFAOYSA-L

Cite this record

CBID:127485 http://www.chembase.cn/molecule-127485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-iminiumyl-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate
IUPAC Traditional name
disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-iminio-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzenesulfonate
Synonyms
Fuchsine acid
CAS Number
3244-88-0
PubChem SID
162221804
PubChem CID
451476
Chemspider ID
16736101
Wikipedia Title
Fuchsine_acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -4.217033  H Acceptors 11 
H Donor LogD (pH = 5.5) -5.5019026 
LogD (pH = 7.4) -6.113243  Log P -1.2098175 
Molar Refractivity 150.2842 cm3 Polarizability 50.190254 Å3
Polar Surface Area 249.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

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PATENTS

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