Disulfine Blue V

CAT: 1489-D6300Size: 5 gDry Ice: NoHazardous: No

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CAT#:1489-D6300Size:5 g

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CAS Number

3536-49-0

Chemical Information

Acid Blue 3

C.I. Acid Blue 3 is a diarylmethane.

CAS Number	3536-49-0
PubChem CID	77073
IUPAC Name	calcium bis(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate)
Molecular Formula	C54H62CaN4O14S4
Molecular Weight	1159.4
Topological Polar Surface Area	315
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	14
Heavy Atom Count	77
Formal Charge	0
Complexity	1070

SMILES

CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Ca+2]

InChI

InChI=1S/2C27H32N2O7S2.Ca/c2*1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h2*9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;;+2/p-2

InChIKey

RTMBGDBBDQKNNZ-UHFFFAOYSA-L

Chemical Structure

2D Structure

CAS: 3536-49-0

CID: 77073

Formula: C54H62CaN4O14S4

MW: 1159.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1159.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	14
Exact Mass	1158.2771282
Monoisotopic Mass	1158.2771282
Topological Polar Surface Area	315 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Disulfine Blue V

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