47319
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1
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3
1
14
15
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19
25
3
1
15
14
21
27
68
3
1
16
13
22
28
69
3
1
1
5
255
1
2
3
4
5
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139
22.9583
5.4102
22.9583
7.184
11.0622
15.5622
15.5622
9.5622
21.1603
4.5981
22.8923
2.866
18.5622
8.0622
7.1962
19.4282
8.9282
18.5622
8.5622
17.5622
7.1962
20.2942
19.4282
8.9282
7.5622
18.0622
6.3301
19.4282
8.0622
20.2942
17.0622
9.5622
6.2862
21.1882
5.4641
20.2942
21.1882
8.0782
6.2781
22.0942
7.1802
22.0942
10.0622
16.0622
5.4641
20.2942
4.5981
21.1603
21.1603
4.5981
3.732
22.0263
3.732
22.0263
11.5622
14.5622
14.0622
12.5622
5.4063
23.8263
13.0622
8.052
22.9545
20.2942
3.732
22.8923
2
7.1962
18.8913
9.1403
9.5388
18.3501
17.9516
16.9796
17.6698
7.9796
8.6698
9.5388
9.1403
19.8267
19.0297
17.5252
17.7522
18.5991
7.0252
7.2522
8.0991
5.9316
6.7287
18.8176
19.2162
17.6448
16.9545
10.1448
9.4545
21.181
5.7528
21.181
8.6187
6.001
19.7573
21.1603
4.5981
22.5632
3.1951
13.9796
14.6698
10.9796
11.6698
14.6448
13.9545
13.1448
12.4545
6.0263
24.1342
24.3644
23.5183
5.4039
4.7863
12.4796
13.1698
8.3599
23.5745
22.9521
22.3345
8.5901
7.7441
19.9842
19.7573
20.6042
4.042
3.1951
3.422
1.69
1.4631
22.2723
22.8923
23.5123
2.31
-3.5882
6.5432
-1.5399
7.5674
1.2661
-1.332
-3.064
0.4001
-7.564
5.9981
-6.564
4.9981
-3.064
2.9981
3.4981
-3.564
3.4981
-2.064
2.1321
-3.064
4.4981
-3.064
-1.564
4.4981
2.1321
-3.9301
2.9981
-4.564
4.9981
-2.064
-2.198
2.1321
5.005
-3.5987
3.4981
-5.064
-1.5294
6.0396
6.0466
-3.0849
6.5674
-2.0432
1.2661
-2.198
4.4981
-6.064
2.9981
-4.564
-6.564
4.9981
3.4981
-5.064
4.4981
-6.064
0.4001
-1.332
-0.466
0.4001
7.5432
-3.0915
-0.466
8.064
-0.5399
-8.064
6.4981
-7.564
4.4981
2.8781
-3.874
2.9155
3.6058
-1.4814
-2.1717
-3.2761
-3.6746
1.9201
1.5215
4.3905
5.0807
-1.0891
-1.0891
-3.6201
-4.467
-4.2401
2.4421
1.5952
1.8221
2.5232
2.5232
-4.4564
-5.1466
-1.986
-1.5874
2.3442
2.7427
-4.2187
4.6888
-0.9094
6.3434
4.8081
-6.374
-3.944
2.3781
-4.754
3.1881
-1.544
-1.9426
0.188
-0.2105
-0.2539
0.1446
0.6121
1.0106
7.5456
-3.6297
-2.7836
-2.5534
8.1632
7.5408
-0.678
-1.0765
7.5259
-0.5375
0.0801
-0.5423
8.372
8.6022
-7.5271
-8.374
-8.601
7.0351
6.8081
5.9612
5.0351
4.1881
-7.564
-8.184
-7.564
3.9612
3
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
13
14
15
16
21
21
22
22
29
30
33
34
35
35
36
36
37
38
39
40
45
46
47
48
49
50
51
52
26
25
27
28
29
33
30
34
38
37
39
40
45
47
46
48
42
41
41
42
50
49
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53
53
54
2
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.04.04
1390
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.04.04
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.04.04
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.04.04
26
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.04.04
00000371F07F3C000000000000000000000000000000000000003C78C1820000000000B15400001E00000000000C2CE19806320E83000400880220D208008208002020000888010E8C880D262A84B11B86302A66C0118AA807B0F0FB0EA0000100001040004000020000208000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.04.04
5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.04.04
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropoxy]pentyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.04.04
5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.04.04
5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.04.04
3-(6,7-dimethoxy-2-methyl-1-veratryl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propionic acid 5-[3-(6,7-dimethoxy-2-methyl-1-veratryl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoyloxy]pentyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
YXSLJKQTIDHPOT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.04.04
7.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
928.508526
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
C53H72N2O12+2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
929.14498
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.04.04
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.04.04
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.04.04
126
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
928.508526
67
4
0
4
0
0
0
0
1
1