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L94

Summary
Name:N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]iminio}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-diaminium
Formula:C18 H36 N6
Formal charge:4
Formula weight:336.519 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(Z,Z)-{benzene-1,4-diylbis[(Z)-aminomethylylidene]}bis{[3-(dimethylammonio)propyl]ammonium}
OpenEye OEToolkits1.7.23-[azanyl-[4-[(Z)-azanyl-[3-(dimethylazaniumyl)propylazaniumylidene]methyl]phenyl]methylidene]azaniumylpropyl-dimethyl-azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(/c1ccc(C(/N)=[NH+]/CCC[NH+](C)C)cc1)(=[NH+]\CCC[NH+](C)C)N
InChIInChI1.03InChI=1S/C18H32N6/c1-23(2)13-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-6-14-24(3)4/h7-10H,5-6,11-14H2,1-4H3,(H2,19,21)(H2,20,22)/p+4
InChIKeyInChI1.03QAWYYAYHHZQCLB-UHFFFAOYSA-R
SMILES_CANONICALCACTVS3.370C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C
SMILESCACTVS3.370C[NH+](C)CCC[NH+]=C(N)c1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C
SMILES_CANONICALOpenEye OEToolkits1.7.2C[NH+](C)CCC[NH+]=C(c1ccc(cc1)/C(=[NH+]/CCC[NH+](C)C)/N)N
SMILESOpenEye OEToolkits1.7.2C[NH+](C)CCC[NH+]=C(c1ccc(cc1)C(=[NH+]CCC[NH+](C)C)N)N

223532

PDB entries from 2024-08-07

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