40138
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255
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6.3491
12.6613
4.001
3.135
4.8671
2.269
5.7331
0.5369
10.0632
6.5991
9.1972
10.9292
8.3312
10.5632
9.5632
7.4651
11.7953
4.001
3.135
4.8671
2.269
5.7331
1.403
8.7987
9.5957
11.3278
10.5307
8.7297
7.9326
10.0263
10.8732
11.1002
10.1002
9.2532
9.0263
7.0666
7.8637
11.3967
12.1938
4.538
3.672
4.3301
6.5991
2.8059
1.8015
1.0044
13.1982
3.4641
2.5981
5.404
1.732
0
0
4.81
2.81
5.31
5.31
2.81
2.81
3.81
4.31
4.31
3.81
4.81
4.31
3.444
5.176
3.81
4.31
3.81
4.31
4.31
3.81
3.81
4.31
3.335
3.335
5.285
5.285
4.785
4.785
3.134
2.907
3.754
5.486
5.713
4.866
3.335
3.335
3.835
3.835
3.5
4.62
4.62
4.93
3.5
4.785
4.785
4.5
2.5
5.62
5.62
2.5
4.12
5
5
5
6
18
19
20
21
3
4
5
6
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
328
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0733800040000000000000000000000000000000000000000000000000000000000001E00100800000814E18006020003C0020008000110100200000000000000008148000003101600C000044000073600910001FA7C064000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]ammonium;chloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexyl]amino]propyl]ammonium;chloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]azanium;chloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoyl]amino]propyl]azanium;chloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]ammonium;chloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H/t9-,10-,11+,12-;/m1./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FVEWVVDBRQZLSJ-QTWKXRMISA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
360.166329
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H29ClN2O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
360.83156
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C[N+](C)(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCO.[Cl-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[N+](C)(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCO.[Cl-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
151
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
360.166329
23
4
4
0
0
0
0
0
2
2