Standard Compound Records

Database Entry: cq_07833

2D-Structure

3D-Structure

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Basic Information

Name:Rhodamine 6G
Synonyms:Rhodamine 6G;989-38-8;C11177;[9-(2-carbethoxyphenyl)-6-ethylamino-2,7-dimethyl-xanthen-3-ylidene]-ethyl-ammonium chloride;[9-(2-ethoxycarbonylphenyl)-6-ethylamino-2,7-dimethyl-xanthen-3-ylidene]-ethyl-azanium chloride;[9-(2-ethoxycarbonylphenyl)-6-ethylamino-2,7-dimethyl-xanthen-3-ylidene]-ethyl-ammonium chloride
Molecular Weight:479.01034
Formula:C28H31ClN2O3
CAS:989-38-8
Isomeric SMILES:CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.[Cl-]
Canonical SMILES:CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.[Cl-]
InChI:InChI=1/C28H30N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29H,6-8H2,1-5H3;1H/b30-24+;
Experimental Water Solubility:2E+004 mg/L [GREEN,FJ (1990)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.02 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C11177
PubChem SID:13358
PubChem CID:13806
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|RHQ|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1614864,21,22,231115.1N_AN_AN_A
2C1624965,24,25,262216.5N_AN_AN_A
3C1604763,18,19,203314.1N_AN_AN_A
4C1584555,12,13,144419.9N_AN_AN_A
5C1594656,15,16,175518.5N_AN_AN_A
6C3392638,41,499133.0N_AN_AN_A
7C3382539,40,31010128.0N_AN_AN_A
8C3412839,52,61111126.5N_AN_AN_A
9C3402738,49,51212130.0N_AN_AN_A
10C3443155,50,91313128.0N_AN_AN_A
11C3453256,51,101414126.5N_AN_AN_A
12C3422948,46,7151599.3N_AN_AN_A
13C3433054,47,8161692.0N_AN_AN_A
14C2645161,36,29,306638.1N_AN_AN_A
15C2655262,57,31,327736.3N_AN_AN_A
16C2635060,35,27,288860.9N_AN_AN_A
17C4554258,44,481717120.5N_AN_AN_A
18C4564359,45,541818125.5N_AN_AN_A
19C4523941,49,531919139.5N_AN_AN_A
20C4493640,52,372020129.0N_AN_AN_A
21C4503744,46,532121104.0N_AN_AN_A
22C4513845,47,532222128.5N_AN_AN_A
23C4483542,55,362323146.5N_AN_AN_A
24C4544143,56,572424N_AN_AN_AN_A
25C4463342,50,342525151.5N_AN_AN_A
26C4473443,51,342626142.5N_AN_AN_A
27C4534052,50,512727134.5N_AN_AN_A
28C4372449,33,352828166.0N_AN_AN_A
29N362364,48,22929N_AN_AN_AN_A
30N574465,54,113030N_AN_AN_AN_A
31O3320373131N_AN_AN_AN_A
32O342146,47N_AN_AN_AN_AN_AN_A
33O352263,373232N_AN_AN_AN_A
34Cl11N_AN_AN_AN_AN_AN_A
35H211561N_AN_A1.13N_AN_AN_A
36H221561N_AN_A1.13N_AN_AN_A
37H231561N_AN_A1.13N_AN_AN_A
38H241662N_AN_A0.86N_AN_AN_A
39H251662N_AN_A0.86N_AN_AN_A
40H261662N_AN_A0.86N_AN_AN_A
41H181460N_AN_A1.29N_AN_AN_A
42H191460N_AN_A1.29N_AN_AN_A
43H201460N_AN_A1.29N_AN_AN_A
44H121258N_AN_A2.35N_AN_AN_A
45H131258N_AN_A2.35N_AN_AN_A
46H141258N_AN_A2.35N_AN_AN_A
47H151359N_AN_A1.71N_AN_AN_A
48H161359N_AN_A1.71N_AN_AN_A
49H171359N_AN_A1.71N_AN_AN_A
50H291864N_AN_A3.1N_AN_AN_A
51H301864N_AN_A3.1N_AN_AN_A
52H311965N_AN_A1.37N_AN_AN_A
53H321965N_AN_A1.37N_AN_AN_A
54H271763N_AN_A4.31N_AN_AN_A
55H281763N_AN_A4.31N_AN_AN_A
56H4439N_AN_A7.42N_AN_AN_A
57H3338N_AN_A7.25N_AN_AN_A
58H6641N_AN_A7.41N_AN_AN_A
59H5540N_AN_A7.92N_AN_AN_A
60H9944N_AN_A6.71N_AN_AN_A
61H101045N_AN_A6.27N_AN_AN_A
62H7742N_AN_A5.73N_AN_AN_A
63H8843N_AN_A4.69N_AN_AN_A
64H2236N_AN_A8.06N_AN_AN_A
65H111157N_AN_AN_AN_AN_AN_A

Mass Spectra related

C12N14 Mass data:478.202320582
C13N14 Mass data:506.29625604
C12N15 Mass data:480.196390368
C13N15 Mass data:508.290325827

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:
Comments: