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6.3491
6.3491
6.5991
2.269
10.9292
4.8671
8.3312
6.5991
7.4651
5.7331
3.135
10.0632
1.403
1.769
11.7953
11.4292
2.769
10.4292
4.001
9.1972
0.5369
2.269
12.6613
10.9292
5.7331
7.4651
6.5991
2.7365
3.5335
9.6647
10.4617
1.8015
1.0044
1.294
1.294
12.1938
11.3967
11.9042
11.9042
3.3059
3.079
2.232
10.9662
10.1192
9.8923
4.3996
3.6025
9.5957
8.7987
1.732
2.579
2.8059
0.2269
0
0.8469
10.3923
10.6192
11.4662
12.3513
13.1982
12.9713
4.8671
8.3312
0
2.5
9.769
7.269
7.269
6.769
6.769
6.769
8.269
8.269
6.769
6.769
7.769
6.403
7.769
6.403
8.135
8.135
7.269
7.269
7.269
5.5369
7.269
5.5369
7.269
7.269
8.769
6.294
6.294
6.294
6.294
8.2439
8.2439
6.8015
6.0044
8.2439
8.2439
6.0044
6.8015
7.825
8.672
8.445
8.445
8.672
7.825
7.7439
7.7439
7.7439
7.7439
5.2269
5
5.8469
7.8059
6.959
6.732
5.8469
5
5.2269
6.732
6.959
7.8059
6.149
6.149
8
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
329
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
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B80000403000000000000000000000000000000002C0000000000000000018000001C02100000000000C10004031007C810002000000024000000090000800100800800008048000008001000000810028000000000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[4-chloro-6-[2-[diethyl(methyl)ammonio]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl-diethyl-methyl-ammonium;diiodide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[4-chloro-6-[2-[diethyl(methyl)ammonio]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl-diethyl-methylammonium;diiodide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[4-chloro-6-[2-[diethyl(methyl)azaniumyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl-diethyl-methylazanium;diiodide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[4-chloranyl-6-[2-[diethyl(methyl)azaniumyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl-diethyl-methyl-azanium;diiodide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[4-chloro-6-[2-[diethyl(methyl)ammonio]ethylamino]-s-triazin-2-yl]amino]ethyl-diethyl-methyl-ammonium;diiodide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H36ClN7.2HI/c1-7-24(5,8-2)13-11-19-16-21-15(18)22-17(23-16)20-12-14-25(6,9-3)10-4;;/h7-14H2,1-6H3,(H2,19,20,21,22,23);2*1H/q+2;;/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PRUYOUOTFYXKJE-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
627.081018
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H36ClI2N7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
627.77658
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[N+](C)(CC)CCNC1=NC(=NC(=N1)Cl)NCC[N+](C)(CC)CC.[I-].[I-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC[N+](C)(CC)CCNC1=NC(=NC(=N1)Cl)NCC[N+](C)(CC)CC.[I-].[I-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
62.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
627.081018
27
0
0
0
0
0
0
0
3
5