Pigment blue 61

C₃₇H₃₁N₃O₄SCAS 1324-76-1613.73 g/mol

Open in Covalent MOL file

Alkene Imine Secondary amine

Properties

Molecular formula: C₃₇H₃₁N₃O₄S
Molar mass: 613.73 g/mol
Exact mass: 613.2035 Da
logP: 9.22Crippen estimate
Polar surface area: 111.0 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation37.3% of notifiers
H319 Causes serious eye irritation37.3% of notifiers
H335 May cause respiratory irritation36.9% of notifiers
H411 Toxic to aquatic life with long lasting effects38.8% of notifiers

Aggregated from 268 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

1324-76-1

SMILES

C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6.OS(=O)(=O)O

InChIKey

HSNDLXNGWWYKRS-UHFFFAOYSA-N

InChI

InChI=1S/C37H29N3.H2O4S/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;1-5(2,3)4/h1-27,38-39H;(H2,1,2,3,4)

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Names and synonyms

13 names · show all

Benzenesulfonic acid, [[4-[[4-(phenylamino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]-
C.I. Pigment blue 61
[[4-[[4-(Phenylamino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulfonic acid
C.I. 42765:1
Reflex blue AGL
Reflex blue AGM
Reflex blue R
Triphenylpararosanilinemonosulfonic acid
Reflex blue R 50
Reflex blue R 54
Alkali blue NB-D 6156D-LD
Alkali blue D 6101
Alkali blue D 6200

Work with Pigment blue 61

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sodium ((4-((4-amino-m-tolyl)(4-(phenylimino)cyclohexa-2,5-dien-1-ylidene)methyl)phenyl)amino)benzenesulphonate62152-67-447 % similar 1,4-Benzenediamine, N1-phenyl-, sulfate (2:1)4698-29-746 % similar C.I. Acid blue 2228631-66-545 % similar Methyl blue28983-56-440 % similar Phenylhydrazine sulfate52033-74-638 % similar 4,4'-Diaminodiphenylamine sulfate53760-27-338 % similar 4-Benzeneazodiphenylamine101-75-735 % similar Acid orange 5554-73-434 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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