Trypan Blue, Vetec(TM) reagent grade

C34H28N6Na4O14S4 — CID 135442966

IUPAC—
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/b39-37+,40-38+;;;;
InChIKeyUBHCTCVOHFAILV-GPTZEZBUSA-N
MW964.85 g/mol
LogP5.15
Rot. Bonds9

About Trypan Blue, Vetec(TM) reagent grade

Trypan Blue, Vetec(TM) reagent grade (PubChem CID 135442966) has the molecular formula C34H28N6Na4O14S4 and a molecular weight of 964.85 g/mol.

Molecular Properties

Compound NameTrypan Blue, Vetec(TM) reagent grade
PubChem CID135442966
Molecular FormulaC34H28N6Na4O14S4
Molecular Weight964.85 g/mol
Exact Mass964.01
IUPAC Name—
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.[Na].[Na].[Na].[Na]
InChIInChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/b39-37+,40-38+;;;;
InChIKeyUBHCTCVOHFAILV-GPTZEZBUSA-N
XLogP5.15
TPSA359.42 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500964.85
LogP ≤ 55.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
CID 137221822
CID 137221822
CID 137218003
CID 137218003
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-3-sulfinato-6-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalene-2-sulfinate
CID 136994134
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
tetrasodium;5-amino-4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-6,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 170839245
5-[(2-amino-4-hydroxyphenyl)diazenyl]-3-[[4-[4-[[7-[(2-amino-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135571055
CID 137180826
CID 137180826
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
5-amino-4-hydroxy-3-[[4-iodo-2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136502386

Frequently Asked Questions

What is the IUPAC name of Trypan Blue, Vetec(TM) reagent grade?
The IUPAC name of Trypan Blue, Vetec(TM) reagent grade (CID 135442966) is not available.
What is the SMILES notation for Trypan Blue, Vetec(TM) reagent grade?
The canonical SMILES for Trypan Blue, Vetec(TM) reagent grade is Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.[Na].[Na].[Na].[Na].
What is the InChIKey of Trypan Blue, Vetec(TM) reagent grade?
The InChIKey is UBHCTCVOHFAILV-GPTZEZBUSA-N. The full InChI is InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/b39-37+,40-38+;;;;.
What are the key properties of Trypan Blue, Vetec(TM) reagent grade?
Trypan Blue, Vetec(TM) reagent grade has a molecular weight of 964.85 g/mol, XLogP of 5.15, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Trypan Blue, Vetec(TM) reagent grade is sourced from PubChem (CID 135442966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).