Standard Compound Records

Database Entry: cq_11945

2D-Structure

3D-Structure

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Basic Information

Name:5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)
Synonyms:5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID);DANSYL ACID;5-dimethylaminonaphthalene-1-sulfonic acid
Molecular Weight:251.30152
Formula:C12H13NO3S
CAS:
Isomeric SMILES:CN(C)c1cccc2c1cccc2S(=O)(=O)O
Canonical SMILES:CN(C)c1cccc2c1cccc2S(O)(=O)=O
InChI:InChI=1/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)
Experimental Water Solubility:
Predicted Water Solubility:1.66 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.63 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|ANS|
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
1C4262022,24,301212141.5N_AN_AN_A
2C3221626,18,788127.0N_AN_AN_A
3C3181222,19,344124.5N_AN_AN_A
4C3191318,23,455128.0N_AN_AN_A
5C4231719,25,2499131.5N_AN_AN_A
6C4251923,21,271111151.5N_AN_AN_A
7C3211525,17,677114.5N_AN_AN_A
8C3171121,20,233127.5N_AN_AN_A
9C3201417,24,566122.5N_AN_AN_A
10C4241826,23,201010131.5N_AN_AN_A
11N272125,28,291313N_AN_AN_AN_A
12C1282227,8,9,101140.6N_AN_AN_A
13C1292227,11,12,132140.6N_AN_AN_A
14S302326,14,15,161717N_AN_AN_AN_A
15O149301414N_AN_AN_AN_A
16O159301514N_AN_AN_AN_A
17O161030,11614N_AN_AN_AN_A
18H7722N_AN_A7.97N_AN_AN_A
19H3318N_AN_A7.59N_AN_AN_A
20H4419N_AN_A8.03N_AN_AN_A
21H6621N_AN_A6.55N_AN_AN_A
22H2217N_AN_A7.15N_AN_AN_A
23H5520N_AN_A8.29N_AN_AN_A
24H8828N_AN_A2.85N_AN_AN_A
25H9828N_AN_A2.85N_AN_AN_A
26H10828N_AN_A2.85N_AN_AN_A
27H11829N_AN_A2.85N_AN_AN_A
28H12829N_AN_A2.85N_AN_AN_A
29H13829N_AN_A2.85N_AN_AN_A
30H1116N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:251.061613979
C13N14 Mass data:263.101872032
C12N15 Mass data:252.058648872
C13N15 Mass data:264.098906926

Miscellanea

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