2.0 2015-09-08 17:48:58 -0600 2015-09-08 17:48:58 -0600 ECMDB24075 M2MDB006192 N1,N12-Diacetylspermine C14H30N4O2 286.4136 286.236876224 N-[3-({4-[(3-acetamidopropyl)amino]butyl}amino)propyl]acetamide N(1),N(12)-diacetylspermine CC(=O)NCCCNCCCCNCCCNC(C)=O InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20) NPDTUDWGJMBVEP-UHFFFAOYSA-N logp -0.18 ALOGPS logs -3.43 ALOGPS solubility 1.07e-01 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 15.99 ChemAxon pka_strongest_basic 10.78 ChemAxon iupac N-[3-({4-[(3-acetamidopropyl)amino]butyl}amino)propyl]acetamide ChemAxon average_mass 286.4136 ChemAxon mono_mass 286.236876224 ChemAxon smiles CC(=O)NCCCNCCCCNCCCNC(C)=O ChemAxon formula C14H30N4O2 ChemAxon inchi InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20) ChemAxon inchikey NPDTUDWGJMBVEP-UHFFFAOYSA-N ChemAxon polar_surface_area 82.26 ChemAxon refractivity 81.45 ChemAxon polarizability 35.39 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16312 Specdb::CMs 152097 Specdb::NmrOneD 149100 Specdb::NmrOneD 149101 Specdb::NmrOneD 149102 Specdb::NmrOneD 149103 Specdb::NmrOneD 149104 Specdb::NmrOneD 149105 Specdb::NmrOneD 149106 Specdb::NmrOneD 149107 Specdb::NmrOneD 149108 Specdb::NmrOneD 149109 Specdb::NmrOneD 149110 Specdb::NmrOneD 149111 Specdb::NmrOneD 149112 Specdb::NmrOneD 149113 Specdb::NmrOneD 149114 Specdb::NmrOneD 149115 Specdb::NmrOneD 149116 Specdb::NmrOneD 149117 Specdb::NmrOneD 149118 Specdb::NmrOneD 149119 Specdb::MsMs 29531 Specdb::MsMs 29532 Specdb::MsMs 29533 Specdb::MsMs 36089 Specdb::MsMs 36090 Specdb::MsMs 36091 Specdb::MsMs 2663701 Specdb::MsMs 2663702 Specdb::MsMs 2663703 Specdb::MsMs 3015204 Specdb::MsMs 3015205 Specdb::MsMs 3015206