T5E

2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1 ,3,6,8(2H,7H)-tetrone

Created: 2011-08-03
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count146
Chiral Atom Count0
Bond Count153
Aromatic Bond Count11
2D diagram of T5E
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Chemical Component Summary

Name2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenanthroline-1 ,3,6,8(2H,7H)-tetrone
SynonymsBMSG-SH2
Systematic Name (OpenEye OEToolkits)n/a
FormulaC50 H80 N12 O4
Molecular Weight913.248
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C6c2c5c3c(c(NCCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCCN4CCN(C)CC4)c5C(=O)N6CCCCN7CCN(CC7)C)CCCCN8CCN(C)CC8
SMILESCACTVS3.370CN1CCN(CCCCNc2cc3C(=O)N(CCCCN4CCN(C)CC4)C(=O)c5c(NCCCCN6CCN(C)CC6)cc7C(=O)N(CCCCN8CCN(C)CC8)C(=O)c2c7c35)CC1
SMILESOpenEye OEToolkits1.7.2CN1CCN(CC1)CCCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCCN6CCN(CC6)C)NCCCCN7CCN(CC7)C)CCCCN8CCN(CC8)C
Canonical SMILESCACTVS3.370 CN1CCN(CCCCNc2cc3C(=O)N(CCCCN4CCN(C)CC4)C(=O)c5c(NCCCCN6CCN(C)CC6)cc7C(=O)N(CCCCN8CCN(C)CC8)C(=O)c2c7c35)CC1
Canonical SMILESOpenEye OEToolkits1.7.2 CN1CCN(CC1)CCCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCCN6CCN(CC6)C)NCCCCN7CCN(CC7)C)CCCCN8CCN(CC8)C
InChIInChI1.03 InChI=1S/C50H80N12O4/c1-53-21-29-57(30-22-53)15-7-5-13-51-41-37-39-44-43-40(48(64)61(49(65)45(41)43)19-11-9-17-59-33-25-55(3)26-34-59)38-42(52-14-6-8-16-58-31-23-54(2)24-32-58)46(44)50(66)62(47(39)63)20-12-10-18-60-35-27-56(4)28-36-60/h37-38,51-52H,5-36H2,1-4H3
InChIKeyInChI1.03 ZQKCDGPBUJAXIX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 50898874