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12S

Summary
Name:6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
Formula:C25 H33 N5
Formal charge:0
Formula weight:403.563 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
OpenEye OEToolkits1.7.66-[2-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-(3-azanylpropyl)phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(N)cc(cc1CCc2cc(cc(c2)CCCN)CCc3nc(N)cc(c3)C)C
InChIInChI1.03InChI=1S/C25H33N5/c1-17-10-22(29-24(27)12-17)7-5-20-14-19(4-3-9-26)15-21(16-20)6-8-23-11-18(2)13-25(28)30-23/h10-16H,3-9,26H2,1-2H3,(H2,27,29)(H2,28,30)
InChIKeyInChI1.03TUMIYXWSFLIVFR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1
SMILESCACTVS3.370Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)CCc3cc(cc(n3)N)C)CCCN
SMILESOpenEye OEToolkits1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)CCc3cc(cc(n3)N)C)CCCN

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PDB entries from 2024-07-17

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