Patent Blue V (VF)

CAT: 1507-193500100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1507-193500100Size:100 mg

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CAS Number

129-17-9

HSN Code

32049000

Chemical Information

Sulfan Blue

Patent blue is an organic molecular entity.

CAS Number	129-17-9
PubChem CID	8507
IUPAC Name	sodium 4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate
Molecular Formula	C27H31N2NaO6S2
Molecular Weight	566.7
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	38
Formal Charge	0
Complexity	1040

SMILES

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

InChI

InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1

InChIKey

SJEYSFABYSGQBG-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 129-17-9

CID: 8507

Formula: C27H31N2NaO6S2

MW: 566.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	566.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	566.15212334
Monoisotopic Mass	566.15212334
Topological Polar Surface Area	137 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1040
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	2
Compound Is Canonicalized	Yes

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