C.I. Vat Brown 3

CAT: 0931-T20180-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T20180-01Size:100 mg

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CAS Number

131-92-0

Target

Others

Related Pathways

Others

Bioactivity

C.I. Vat Brown 3 is an agent of brown dye.

Smiles

O=C(NC1=CC=CC=2C(=O)C3=C(C=CC=4C5=CC(NC(=O)C=6C=CC=CC6)=C7C(=O)C=8C=CC=CC8C(=O)C7=C5NC43)C(=O)C12)C=9C=CC=CC9

Molecular Formula

C42H23N3O8

Molecular Weight

665.66

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

C.I. Vat Brown 3

C.i. vat brown 3 is an odorless brown to dark brown powder. (NTP, 1992)

CAS Number	131-92-0
PubChem CID	8581
IUPAC Name	N-(28-benzamido-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(29),2(15),3,5(14),7(12),8,10,17,20,22,24,27-dodecaen-8-yl)benzamide
Molecular Formula	C42H23N3O6
Molecular Weight	665.6
XLogP	8.1
Topological Polar Surface Area	142
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	51
Formal Charge	0
Complexity	1450

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=CC(=C7C(=C6N5)C(=O)C8=CC=CC=C8C7=O)NC(=O)C9=CC=CC=C9

InChI

InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)

InChIKey

AAKMSGQPNUGLAZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 131-92-0

CID: 8581

Formula: C42H23N3O6

MW: 665.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	665.6
XLogP3	8.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	665.15868546
Monoisotopic Mass	665.15868546
Topological Polar Surface Area	142 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1450
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	1
Compound Is Canonicalized	Yes

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Alternative Products

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HY-D0435	C.I. Acid brown 120
HY-D0459	C.I. Pigment brown 25
GT3092-100g	Bismarck Brown (C.I. 21010)
GTR19345722-01	C.I. Acid brown 83
HY-D0444	C.I. Acid brown 121
sc-358083	C.I.Acid Brown 4
GTR19345674-01	C.I. Mordant Brown 1
HY-D0452	C.I. Acid brown 75
MBS5772327	C.I. Vat Brown 3
abx186398	C.I.Vat Brown 1

C.I. Vat Brown 3

Chemical Information

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