54601949
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6.0546
3.2152
12.2988
12.2988
10.7988
10.7988
9.2988
3.2152
9.7988
9.7988
8.2988
2.269
3.7988
3.5259
2.269
10.7988
10.7988
7.7988
7.7988
6.2988
4.7988
6.7988
6.7988
1.403
5.2988
1.403
2.858
0.5369
0.5369
11.2988
11.2988
9.2162
9.9065
9.9065
9.2162
4.0728
3.9084
11.3814
10.6912
10.6912
11.3814
8.1088
8.1088
5.1088
6.4888
6.4888
1.403
4.9888
1.403
3.3195
2.444
2.3966
0
0
12.6088
12.6088
0
5.1575
3.3642
6.8283
2.4982
7.6943
5.0962
6.767
4.2302
5.9622
5.0962
6.4622
5.9622
7.7175
5.4622
5.9622
4.2302
4.2302
5.9622
5.0962
5.9622
4.2302
5.9622
6.9622
5.0962
4.9622
8.4618
6.4622
5.4622
6.8283
3.3642
4.0182
3.6196
6.5728
6.1743
7.4255
8.2054
4.4422
4.8408
5.3517
5.7502
3.6933
6.4992
6.4992
3.6933
6.4992
7.5822
4.5593
4.3422
8.8759
8.9233
8.0477
6.7722
5.1523
2.8272
7.3652
8
8
8
8
8
8
8
8
8
8
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2
2
8
8
11
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
588
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B380040020000000000000000000000016000000030600000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83D3864980820AAE09191846008628000E8C8071080000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoic acid;iodide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid;iodide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid;iodide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[[4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-(3-hydroxy-3-oxopropyl)amino]propanoic acid;iodide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionic acid;iodide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H24N2O4S.HI/c1-2-25-19-5-3-4-6-20(19)30-21(25)12-9-17-7-10-18(11-8-17)24(15-13-22(26)27)16-14-23(28)29;/h3-12H,2,13-16H2,1H3,(H-,26,27,28,29);1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MQYVTSDCNWFPDQ-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
552.057976
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H25IN2O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
552.42507
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O.[I-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O.[I-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
110
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
552.057976
31
0
0
0
1
1
0
0
2
1