IUPAC name
sodium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,4-disulfonate
SMILES
[Na+].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=CC=C1S([O-])(=O)=O)S([O-])(=O)=O
Compound class
;
Therapeutic area
Common name
Isosulfan blue
IUPAC name
sodium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,4-disulfonate
SMILES
[Na+].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=CC(=CC=C1S([O-])(=O)=O)S([O-])(=O)=O
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)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1
FORMULA
C27H31N2NaO6S2
Common name
Isosulfan blue
IUPAC name
sodium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,4-disulfonate
Molecular weight
543.675
clogP
0.022
clogS
-6.881
HBond Acceptor
7
HBond Donor
0
Total Polar Surface Area
120.65
Number of Rings
3
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00046 | aniline |
|
Nc1ccccc1 | 0.0247 |
| FDBF00070 | N-ethylethanamine |
|
N(CC)CC | 0.0240 |
| FDBF00641 | 4-methylaniline |
|
Cc1ccc(cc1)N | 0.0024 |
| FDBF02825 | N-ethylaniline |
|
C(C)Nc1ccccc1 | 0.0021 |
| FDBF04207 | N-ethyl-4-methyl-aniline |
|
c1cc(ccc1NCC)C | 0.0003 |
| FDBF04208 | N,N-diethyl-4-methyl-aniline |
|
c1cc(ccc1N(CC)CC)C | 0.0003 |
| FDBF04209 | N,N-diethylaniline |
|
c1ccc(cc1)N(CC)CC | 0.0003 |
