Basic red

CAT: 0024-sc-337548Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-337548Size:1 g

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CAS Number

3068-39-1

Chemical Information

Basic Red 1:1

CAS Number	3068-39-1
PubChem CID	65193
IUPAC Name	ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium chloride
Molecular Formula	C27H29ClN2O3
Molecular Weight	465.0
Topological Polar Surface Area	61.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	33
Formal Charge	0
Complexity	807

SMILES

CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OC.[Cl-]

InChI

InChI=1S/C27H28N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28H,6-7H2,1-5H3;1H

InChIKey

GOVUVIWZMYRXMY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3068-39-1

CID: 65193

Formula: C27H29ClN2O3

MW: 465.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	465.0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	464.1866705
Monoisotopic Mass	464.1866705
Topological Polar Surface Area	61.5 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	807
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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