1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine

C295H338N56S12+20 — CID 159535127

IUPAC1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESC(=C1Sc2cccc3c2N1CCC3)c1cc[n+](-c2ccccc2)c(SCCCNC2=[NH+]CCN2)c1.C/C(N)=[N+](/C)CCN(C)c1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.C/C(N)=[NH+]\CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.CCCN(CCC[NH+]=C(N)N)c1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1C.CCC[N+](CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1)=C(N)N.CCC[N+](CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1)=C1NCCN1.CCC[N+](CCCNc1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1)=C(N)N.Cc1cc(C=C2Sc3ccccc3N2C)nc(CCCCC(N)=[NH2+])[n+]1-c1ccccc1.Cc1cc(C=C2Sc3ccccc3N2C)nc(SCCCNC2=[NH+]CCN2)[n+]1-c1ccccc1.NC(N)=[NH+]CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)cc[n+]1-c1ccccc1
InChIInChI=1S/C35H38N6S.C33H36N6S.C32H34N5S.C31H34N6S.C31H31N5S.C28H35N6S.C28H30N5S2.C26H29N6S2.C26H28N6S.C25H28N5S/c1-2-21-39(35-37-19-20-38-35)22-10-18-36-32-24-27(25-33-40-23-9-12-26-11-8-17-31(42-33)34(26)40)29-15-6-7-16-30(29)41(32)28-13-4-3-5-14-28;1-2-19-37(33(34)35)20-10-18-36-30-22-25(23-31-38-21-9-12-24-11-8-17-29(40-31)32(24)38)27-15-6-7-16-28(27)39(30)26-13-4-3-5-14-26;1-23(33)34(2)19-20-35(3)30-21-25(22-31-36-18-10-12-24-11-9-17-29(38-31)32(24)36)27-15-7-8-16-28(27)37(30)26-13-5-4-6-14-26;1-3-19-36(31(32)33)20-11-18-34-29-21-23(22-30-35(2)27-16-9-10-17-28(27)38-30)25-14-7-8-15-26(25)37(29)24-12-5-4-6-13-24;1-22(32)33-17-9-18-34-29-20-24(21-30-35-19-8-11-23-10-7-16-28(37-30)31(23)35)26-14-5-6-15-27(26)36(29)25-12-3-2-4-13-25;1-3-15-33(16-8-14-31-28(29)30)25-18-21(22-11-4-5-12-23(22)32(25)2)19-26-34-17-7-10-20-9-6-13-24(35-26)27(20)34;1-2-9-23(10-3-1)32-17-12-21(19-25(32)34-18-6-13-29-28-30-14-15-31-28)20-26-33-16-5-8-22-7-4-11-24(35-26)27(22)33;1-19-17-20(18-24-31(2)22-11-6-7-12-23(22)34-24)30-26(32(19)21-9-4-3-5-10-21)33-16-8-13-27-25-28-14-15-29-25;27-26(28)30-14-6-13-29-23-17-19(12-16-31(23)21-9-2-1-3-10-21)18-24-32-15-5-8-20-7-4-11-22(33-24)25(20)32;1-18-16-19(17-25-29(2)21-12-6-7-13-22(21)31-25)28-24(15-9-8-14-23(26)27)30(18)20-10-4-3-5-11-20/h3-8,11,13-17,24-25H,2,9-10,12,18-23H2,1H3,(H,37,38);3-8,11,13-17,22-23H,2,9-10,12,18-21H2,1H3,(H3,34,35);4-9,11,13-17,21-22,33H,10,12,18-20H2,1-3H3;4-10,12-17,21-22H,3,11,18-20H2,1-2H3,(H3,32,33);2-7,10,12-16,20-21H,8-9,11,17-19H2,1H3,(H2,32,33);4-6,9,11-13,18-19H,3,7-8,10,14-17H2,1-2H3,(H4,29,30,31);1-4,7,9-12,17,19-20H,5-6,8,13-16,18H2,(H2,29,30,31);3-7,9-12,17-18H,8,13-16H2,1-2H3,(H2,27,28,29);1-4,7,9-12,16-18H,5-6,8,13-15H2,(H4,27,28,30);3-7,10-13,16-17H,8-9,14-15H2,1-2H3,(H3,26,27)/q;;+1;;;3*+1;;+1/p+15
InChIKeyMDMKPPKLJLWGBD-UHFFFAOYSA-A
MW5053.15 g/mol
LogP38.78
Rot. Bonds76

About 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine

1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine (PubChem CID 159535127) has the molecular formula C295H338N56S12+20 and a molecular weight of 5053.15 g/mol. Its IUPAC name is 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine.

Molecular Properties

Compound Name1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
PubChem CID159535127
Molecular FormulaC295H338N56S12+20
Molecular Weight5053.15 g/mol
Exact Mass5048.47
IUPAC Name1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESC(=C1Sc2cccc3c2N1CCC3)c1cc[n+](-c2ccccc2)c(SCCCNC2=[NH+]CCN2)c1.C/C(N)=[N+](/C)CCN(C)c1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.C/C(N)=[NH+]\CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.CCCN(CCC[NH+]=C(N)N)c1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1C.CCC[N+](CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1)=C(N)N.CCC[N+](CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1)=C1NCCN1.CCC[N+](CCCNc1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1)=C(N)N.Cc1cc(C=C2Sc3ccccc3N2C)nc(CCCCC(N)=[NH2+])[n+]1-c1ccccc1.Cc1cc(C=C2Sc3ccccc3N2C)nc(SCCCNC2=[NH+]CCN2)[n+]1-c1ccccc1.NC(N)=[NH+]CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)cc[n+]1-c1ccccc1
InChIInChI=1S/C35H38N6S.C33H36N6S.C32H34N5S.C31H34N6S.C31H31N5S.C28H35N6S.C28H30N5S2.C26H29N6S2.C26H28N6S.C25H28N5S/c1-2-21-39(35-37-19-20-38-35)22-10-18-36-32-24-27(25-33-40-23-9-12-26-11-8-17-31(42-33)34(26)40)29-15-6-7-16-30(29)41(32)28-13-4-3-5-14-28;1-2-19-37(33(34)35)20-10-18-36-30-22-25(23-31-38-21-9-12-24-11-8-17-29(40-31)32(24)38)27-15-6-7-16-28(27)39(30)26-13-4-3-5-14-26;1-23(33)34(2)19-20-35(3)30-21-25(22-31-36-18-10-12-24-11-9-17-29(38-31)32(24)36)27-15-7-8-16-28(27)37(30)26-13-5-4-6-14-26;1-3-19-36(31(32)33)20-11-18-34-29-21-23(22-30-35(2)27-16-9-10-17-28(27)38-30)25-14-7-8-15-26(25)37(29)24-12-5-4-6-13-24;1-22(32)33-17-9-18-34-29-20-24(21-30-35-19-8-11-23-10-7-16-28(37-30)31(23)35)26-14-5-6-15-27(26)36(29)25-12-3-2-4-13-25;1-3-15-33(16-8-14-31-28(29)30)25-18-21(22-11-4-5-12-23(22)32(25)2)19-26-34-17-7-10-20-9-6-13-24(35-26)27(20)34;1-2-9-23(10-3-1)32-17-12-21(19-25(32)34-18-6-13-29-28-30-14-15-31-28)20-26-33-16-5-8-22-7-4-11-24(35-26)27(22)33;1-19-17-20(18-24-31(2)22-11-6-7-12-23(22)34-24)30-26(32(19)21-9-4-3-5-10-21)33-16-8-13-27-25-28-14-15-29-25;27-26(28)30-14-6-13-29-23-17-19(12-16-31(23)21-9-2-1-3-10-21)18-24-32-15-5-8-20-7-4-11-22(33-24)25(20)32;1-18-16-19(17-25-29(2)21-12-6-7-13-22(21)31-25)28-24(15-9-8-14-23(26)27)30(18)20-10-4-3-5-11-20/h3-8,11,13-17,24-25H,2,9-10,12,18-23H2,1H3,(H,37,38);3-8,11,13-17,22-23H,2,9-10,12,18-21H2,1H3,(H3,34,35);4-9,11,13-17,21-22,33H,10,12,18-20H2,1-3H3;4-10,12-17,21-22H,3,11,18-20H2,1-2H3,(H3,32,33);2-7,10,12-16,20-21H,8-9,11,17-19H2,1H3,(H2,32,33);4-6,9,11-13,18-19H,3,7-8,10,14-17H2,1-2H3,(H4,29,30,31);1-4,7,9-12,17,19-20H,5-6,8,13-16,18H2,(H2,29,30,31);3-7,9-12,17-18H,8,13-16H2,1-2H3,(H2,27,28,29);1-4,7,9-12,16-18H,5-6,8,13-15H2,(H4,27,28,30);3-7,10-13,16-17H,8-9,14-15H2,1-2H3,(H3,26,27)/q;;+1;;;3*+1;;+1/p+15
InChIKeyMDMKPPKLJLWGBD-UHFFFAOYSA-A
XLogP38.78
TPSA629.49 Ų
H-Bond Donors28
H-Bond Acceptors35
Rotatable Bonds76
Heavy Atoms363
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005053.15
LogP ≤ 538.78
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1035

Analyze 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The IUPAC name of 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine (CID 159535127) is 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine.
What is the SMILES notation for 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The canonical SMILES for 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine is C(=C1Sc2cccc3c2N1CCC3)c1cc[n+](-c2ccccc2)c(SCCCNC2=[NH+]CCN2)c1.C/C(N)=[N+](/C)CCN(C)c1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.C/C(N)=[NH+]\CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.CCCN(CCC[NH+]=C(N)N)c1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1C.CCC[N+](CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1)=C(N)N.CCC[N+](CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1)=C1NCCN1.CCC[N+](CCCNc1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1)=C(N)N.Cc1cc(C=C2Sc3ccccc3N2C)nc(CCCCC(N)=[NH2+])[n+]1-c1ccccc1.Cc1cc(C=C2Sc3ccccc3N2C)nc(SCCCNC2=[NH+]CCN2)[n+]1-c1ccccc1.NC(N)=[NH+]CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)cc[n+]1-c1ccccc1.
What is the InChIKey of 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The InChIKey is MDMKPPKLJLWGBD-UHFFFAOYSA-A. The full InChI is InChI=1S/C35H38N6S.C33H36N6S.C32H34N5S.C31H34N6S.C31H31N5S.C28H35N6S.C28H30N5S2.C26H29N6S2.C26H28N6S.C25H28N5S/c1-2-21-39(35-37-19-20-38-35)22-10-18-36-32-24-27(25-33-40-23-9-12-26-11-8-17-31(42-33)34(26)40)29-15-6-7-16-30(29)41(32)28-13-4-3-5-14-28;1-2-19-37(33(34)35)20-10-18-36-30-22-25(23-31-38-21-9-12-24-11-8-17-29(40-31)32(24)38)27-15-6-7-16-28(27)39(30)26-13-4-3-5-14-26;1-23(33)34(2)19-20-35(3)30-21-25(22-31-36-18-10-12-24-11-9-17-29(38-31)32(24)36)27-15-7-8-16-28(27)37(30)26-13-5-4-6-14-26;1-3-19-36(31(32)33)20-11-18-34-29-21-23(22-30-35(2)27-16-9-10-17-28(27)38-30)25-14-7-8-15-26(25)37(29)24-12-5-4-6-13-24;1-22(32)33-17-9-18-34-29-20-24(21-30-35-19-8-11-23-10-7-16-28(37-30)31(23)35)26-14-5-6-15-27(26)36(29)25-12-3-2-4-13-25;1-3-15-33(16-8-14-31-28(29)30)25-18-21(22-11-4-5-12-23(22)32(25)2)19-26-34-17-7-10-20-9-6-13-24(35-26)27(20)34;1-2-9-23(10-3-1)32-17-12-21(19-25(32)34-18-6-13-29-28-30-14-15-31-28)20-26-33-16-5-8-22-7-4-11-24(35-26)27(22)33;1-19-17-20(18-24-31(2)22-11-6-7-12-23(22)34-24)30-26(32(19)21-9-4-3-5-10-21)33-16-8-13-27-25-28-14-15-29-25;27-26(28)30-14-6-13-29-23-17-19(12-16-31(23)21-9-2-1-3-10-21)18-24-32-15-5-8-20-7-4-11-22(33-24)25(20)32;1-18-16-19(17-25-29(2)21-12-6-7-13-22(21)31-25)28-24(15-9-8-14-23(26)27)30(18)20-10-4-3-5-11-20/h3-8,11,13-17,24-25H,2,9-10,12,18-23H2,1H3,(H,37,38);3-8,11,13-17,22-23H,2,9-10,12,18-21H2,1H3,(H3,34,35);4-9,11,13-17,21-22,33H,10,12,18-20H2,1-3H3;4-10,12-17,21-22H,3,11,18-20H2,1-2H3,(H3,32,33);2-7,10,12-16,20-21H,8-9,11,17-19H2,1H3,(H2,32,33);4-6,9,11-13,18-19H,3,7-8,10,14-17H2,1-2H3,(H4,29,30,31);1-4,7,9-12,17,19-20H,5-6,8,13-16,18H2,(H2,29,30,31);3-7,9-12,17-18H,8,13-16H2,1-2H3,(H2,27,28,29);1-4,7,9-12,16-18H,5-6,8,13-15H2,(H4,27,28,30);3-7,10-13,16-17H,8-9,14-15H2,1-2H3,(H3,26,27)/q;;+1;;;3*+1;;+1/p+15.
What are the key properties of 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine has a molecular weight of 5053.15 g/mol, XLogP of 38.78, 76 rotatable bonds, 28 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylidene-methyl-[2-[methyl-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]ethyl]azanium;1-aminoethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]azanium;[1-amino-5-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]pentylidene]azanium;diaminomethylidene-[3-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium;diaminomethylidene-[3-[[1-methyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-propylamino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]amino]propyl]azanium;diaminomethylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;imidazolidin-2-ylidene-[3-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]propyl]-propylazanium;N-[3-[6-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylpyrimidin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)pyridin-1-ium-2-yl]sulfanylpropyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine is sourced from PubChem (CID 159535127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).