bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine

C140H176N36O8S4+12 — CID 161416318

IUPACbis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESC/C(N)=[NH+]\CCC[n+]1cnc(C=C2Sc3ccccc3N2C)c2c1ncn2C.CN1C(=Cc2cc[n+](CCCNC3=[NH+]CCN3)cc2)Oc2ccccc21.CN1C(=Cc2nc[n+](CCCNC3=[NH+]CCN3)c3ncn(C)c23)Oc2ccccc21.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCC/[NH+]=C(\C)N)[n+](C)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCC/[NH+]=C(\C)N)[n+](C)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCCNC3=[NH+]CCN3)[n+](C)c2cc1OC
InChIInChI=1S/C27H33N6O2S.2C26H32N5O2S.C21H25N8O.C20H24N7S.C20H24N5O/c1-32-21-17-23(35-4)22(34-3)15-18(21)19(16-26-33(2)20-9-5-6-10-24(20)36-26)31-25(32)11-7-8-12-28-27-29-13-14-30-27;2*1-17(27)28-13-9-8-12-25-29-19(15-26-31(3)20-10-6-7-11-24(20)34-26)18-14-22(32-4)23(33-5)16-21(18)30(25)2;1-27-13-26-20-19(27)15(12-18-28(2)16-6-3-4-7-17(16)30-18)25-14-29(20)11-5-8-22-21-23-9-10-24-21;1-14(21)22-9-6-10-27-13-23-15(19-20(27)24-12-25(19)2)11-18-26(3)16-7-4-5-8-17(16)28-18;1-24-17-5-2-3-6-18(17)26-19(24)15-16-7-13-25(14-8-16)12-4-9-21-20-22-10-11-23-20/h5-6,9-10,15-17H,7-8,11-14H2,1-4H3,(H2,28,29,30);2*6-7,10-11,14-16H,8-9,12-13H2,1-5H3,(H2,27,28);3-4,6-7,12-14H,5,8-11H2,1-2H3,(H2,22,23,24);4-5,7-8,11-13H,6,9-10H2,1-3H3,(H2,21,22);2-3,5-8,13-15H,4,9-12H2,1H3,(H2,21,22,23)/q6*+1/p+6
InChIKeyVWDBDBMLSZMKMH-UHFFFAOYSA-T
MW2619.46 g/mol
LogP5.93
Rot. Bonds39

About bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine

bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine (PubChem CID 161416318) has the molecular formula C140H176N36O8S4+12 and a molecular weight of 2619.46 g/mol. Its IUPAC name is bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine.

Molecular Properties

Compound Namebis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
PubChem CID161416318
Molecular FormulaC140H176N36O8S4+12
Molecular Weight2619.46 g/mol
Exact Mass2617.33
IUPAC Namebis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
SMILESC/C(N)=[NH+]\CCC[n+]1cnc(C=C2Sc3ccccc3N2C)c2c1ncn2C.CN1C(=Cc2cc[n+](CCCNC3=[NH+]CCN3)cc2)Oc2ccccc21.CN1C(=Cc2nc[n+](CCCNC3=[NH+]CCN3)c3ncn(C)c23)Oc2ccccc21.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCC/[NH+]=C(\C)N)[n+](C)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCC/[NH+]=C(\C)N)[n+](C)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCCNC3=[NH+]CCN3)[n+](C)c2cc1OC
InChIInChI=1S/C27H33N6O2S.2C26H32N5O2S.C21H25N8O.C20H24N7S.C20H24N5O/c1-32-21-17-23(35-4)22(34-3)15-18(21)19(16-26-33(2)20-9-5-6-10-24(20)36-26)31-25(32)11-7-8-12-28-27-29-13-14-30-27;2*1-17(27)28-13-9-8-12-25-29-19(15-26-31(3)20-10-6-7-11-24(20)34-26)18-14-22(32-4)23(33-5)16-21(18)30(25)2;1-27-13-26-20-19(27)15(12-18-28(2)16-6-3-4-7-17(16)30-18)25-14-29(20)11-5-8-22-21-23-9-10-24-21;1-14(21)22-9-6-10-27-13-23-15(19-20(27)24-12-25(19)2)11-18-26(3)16-7-4-5-8-17(16)28-18;1-24-17-5-2-3-6-18(17)26-19(24)15-16-7-13-25(14-8-16)12-4-9-21-20-22-10-11-23-20/h5-6,9-10,15-17H,7-8,11-14H2,1-4H3,(H2,28,29,30);2*6-7,10-11,14-16H,8-9,12-13H2,1-5H3,(H2,27,28);3-4,6-7,12-14H,5,8-11H2,1-2H3,(H2,22,23,24);4-5,7-8,11-13H,6,9-10H2,1-3H3,(H2,21,22);2-3,5-8,13-15H,4,9-12H2,1H3,(H2,21,22,23)/q6*+1/p+6
InChIKeyVWDBDBMLSZMKMH-UHFFFAOYSA-T
XLogP5.93
TPSA450.71 Ų
H-Bond Donors15
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002619.46
LogP ≤ 55.93
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-phenyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-3-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163601579
2-chloro-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-imidazol-1-yl-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;6-methoxy-2-N,2-N-dimethyl-4-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
CID 164054108
1-[5-[2-[(6,7-Dimethoxyquinazolin-4-yl)amino]ethyl]pyrazin-2-yl]-3-phenylurea;1-[6-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-3-pyridinyl]-3-phenylurea;1-[2-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]pyrimidin-5-yl]-3-phenylurea;1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]pyrimidin-2-yl]-3-phenylurea;1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-[2-[(dimethylamino)methyl]phenyl]urea;1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)urea;1-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylurea;1-[5-[2-(6,7-dimethoxyquinazolin-4-yl)oxyethyl]-1,3-thiazol-2-yl]-3-phenylurea
CID 157137267
7-methoxy-4-methyl-2,3-dihydro-1,3-benzoxazole;4-methoxy-7-methyl-1,2-dihydro-[1,3]oxazolo[5,4-c]pyridine;4-methoxy-1-methylimidazo[4,5-c]pyridine;4-methoxy-7-methyl-3H-imidazo[4,5-c]pyridine;bis(4-methoxy-1-methyl-2H-[1,3]oxazolo[5,4-c]pyridine);1-methylbenzimidazol-4-amine;7-methyl-3H-benzimidazol-4-amine;7-methyl-3H-imidazo[4,5-c]pyridin-4-amine
CID 157147824
Methane;2-[[7-methoxy-2-[4-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;3-methyl-2-[3-[2-[4-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1-phenylpyridin-1-ium-2-yl]piperazin-1-yl]-1-phenylpyridin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazole;3-methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole;dichloride;diiodide
CID 157290556
6,7-dimethoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;7-methoxy-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-4-amine;7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfanyl]quinoline;7-methoxy-4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;4-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
CID 157346538
7-methoxy-3-methyl-2H-1,3-benzoxazole;7-methoxy-4-methyl-2,3-dihydro-1,3-benzoxazole;4-methoxy-7-methyl-1,2-dihydro-[1,3]oxazolo[5,4-c]pyridine;4-methoxy-1-methylimidazo[4,5-c]pyridine;4-methoxy-7-methyl-3H-imidazo[4,5-c]pyridine;4-methoxy-1-methyl-2H-[1,3]oxazolo[5,4-c]pyridine;1-methylbenzimidazol-4-amine;7-methyl-3H-benzimidazol-4-amine;1-methylimidazo[4,5-c]pyridin-4-amine;7-methyl-3H-imidazo[4,5-c]pyridin-4-amine
CID 157764879
1-(Cyclohexylmethyl)-2-[4-(2-methylphenyl)piperazin-1-yl]benzimidazole;1-(cyclopentylmethyl)-2-[4-(2-methylphenyl)piperazin-1-yl]benzimidazole;6,7-dimethoxy-4-[4-(2-methylphenyl)piperazin-1-yl]quinazoline;1-(2,2-dimethylpropyl)-2-[4-(2-methylphenyl)piperazin-1-yl]benzimidazole;1-(3-methylbutyl)-2-[4-(2-methylphenyl)piperazin-1-yl]benzimidazole;2-[4-(2-methylphenyl)piperazin-1-yl]-1-(2-methylpropyl)benzimidazole;2-[4-(2-methylphenyl)piperazin-1-yl]quinoxaline
CID 157972712
6,7-dimethoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;methane;7-methoxy-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-4-amine;7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfanyl]quinoline;7-methoxy-4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline;4-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
CID 157978407
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-N-(3-methylphenyl)-6-morpholin-4-yl-7H-purine-2,8-diamine;N-(3-methoxyphenyl)-6-morpholin-4-yl-2-(2-pyridin-2-yloxyethoxy)-7H-purin-8-amine;8-N-(3-methylphenyl)-6-morpholin-4-yl-7H-purine-2,8-diamine;N-(3-methylphenyl)-6-morpholin-4-yl-2-(2-pyridin-2-yloxyethoxy)-7H-purin-8-amine;N-(4-methylphenyl)-6-morpholin-4-yl-2-(2-pyridin-2-yloxyethoxy)-7H-purin-8-amine
CID 158509535
1-[2-(2,2-Dimethylpropylamino)ethyl]-2-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-4-amine;9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;2-fluoro-9-[2-(2-methylpropylamino)ethyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine;9-[3-(propan-2-ylamino)propyl]-8-[(6-trimethylstannyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 158664901
6,7-Dimethoxy-4-propan-2-ylquinazoline;1-methyl-4-propan-2-ylpyrazolo[3,4-d]pyrimidine;2-(1-methylpyrazol-4-yl)-4-propan-2-ylpyrimidine;2-(2-methylpyrazol-3-yl)-4-propan-2-ylpyrimidine;4-(1-methylpyrazol-4-yl)-6-propan-2-ylpyrimidine;4-propan-2-yl-2-pyridin-3-ylpyrimidine;4-propan-2-yl-2-pyridin-4-ylpyrimidine;4-(4-propan-2-ylpyrimidin-2-yl)morpholine;5-(4-propan-2-ylpyrimidin-2-yl)pyridin-2-amine;4-propan-2-ylquinazoline;4-propan-2-ylthieno[2,3-d]pyrimidine;2-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrazine;4-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine
CID 158796659

Frequently Asked Questions

What is the IUPAC name of bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The IUPAC name of bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine (CID 161416318) is bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine.
What is the SMILES notation for bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The canonical SMILES for bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine is C/C(N)=[NH+]\CCC[n+]1cnc(C=C2Sc3ccccc3N2C)c2c1ncn2C.CN1C(=Cc2cc[n+](CCCNC3=[NH+]CCN3)cc2)Oc2ccccc21.CN1C(=Cc2nc[n+](CCCNC3=[NH+]CCN3)c3ncn(C)c23)Oc2ccccc21.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCC/[NH+]=C(\C)N)[n+](C)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCC/[NH+]=C(\C)N)[n+](C)c2cc1OC.COc1cc2c(C=C3Sc4ccccc4N3C)nc(CCCCNC3=[NH+]CCN3)[n+](C)c2cc1OC.
What is the InChIKey of bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
The InChIKey is VWDBDBMLSZMKMH-UHFFFAOYSA-T. The full InChI is InChI=1S/C27H33N6O2S.2C26H32N5O2S.C21H25N8O.C20H24N7S.C20H24N5O/c1-32-21-17-23(35-4)22(34-3)15-18(21)19(16-26-33(2)20-9-5-6-10-24(20)36-26)31-25(32)11-7-8-12-28-27-29-13-14-30-27;2*1-17(27)28-13-9-8-12-25-29-19(15-26-31(3)20-10-6-7-11-24(20)34-26)18-14-22(32-4)23(33-5)16-21(18)30(25)2;1-27-13-26-20-19(27)15(12-18-28(2)16-6-3-4-7-17(16)30-18)25-14-29(20)11-5-8-22-21-23-9-10-24-21;1-14(21)22-9-6-10-27-13-23-15(19-20(27)24-12-25(19)2)11-18-26(3)16-7-4-5-8-17(16)28-18;1-24-17-5-2-3-6-18(17)26-19(24)15-16-7-13-25(14-8-16)12-4-9-21-20-22-10-11-23-20/h5-6,9-10,15-17H,7-8,11-14H2,1-4H3,(H2,28,29,30);2*6-7,10-11,14-16H,8-9,12-13H2,1-5H3,(H2,27,28);3-4,6-7,12-14H,5,8-11H2,1-2H3,(H2,22,23,24);4-5,7-8,11-13H,6,9-10H2,1-3H3,(H2,21,22);2-3,5-8,13-15H,4,9-12H2,1H3,(H2,21,22,23)/q6*+1/p+6.
What are the key properties of bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine?
bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine has a molecular weight of 2619.46 g/mol, XLogP of 5.93, 39 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-aminoethylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[7-methyl-6-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]azanium;N-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine;N-[3-[7-methyl-6-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]purin-3-ium-3-yl]propyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine is sourced from PubChem (CID 161416318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).