6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium

C197H213N25O2S7+10 — CID 159258262

IUPAC6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium
SMILESCN(C)c1ccc(/C=C/c2cc(C=C3Sc4ccccc4N3C)cc[n+]2CCC[N+](C)(C)C)cc1.CN1C(=CC2=CC(=Cc3cc[n+](CCC[N+](C)(C)C)cc3)N(c3ccccc3)c3ccccc32)Sc2ccccc21.CN1C(=Cc2cc(/C=C3/Sc4cc(CN)ccc4N3C)[n+](CCCCCC(=O)O)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc(/C=C3\N(C)c4ccc(CN)cc4C3(C)C)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(C)c2cc(C[NH+]=C(N)N)ccc21.C[N+](C)(C)CCC[n+]1ccc(C=C2C=C(C=C3Sc4cccc5c4N3CCC5)c3ccccc3N2c2ccccc2)cc1
InChIInChI=1S/C38H40N4S.C37H35N4S.C36H38N4S.C34H34N4O2S2.C30H38N4S.C22H26N5S/c1-42(2,3)25-11-21-39-23-19-29(20-24-39)26-33-27-31(28-37-40-22-10-13-30-12-9-18-36(43-37)38(30)40)34-16-7-8-17-35(34)41(33)32-14-5-4-6-15-32;1-37(2)30-20-25(24-38)18-19-32(30)39(3)35(37)23-28-21-26(22-36-40(4)33-16-10-11-17-34(33)42-36)29-14-8-9-15-31(29)41(28)27-12-6-5-7-13-27;1-37-34-17-10-11-18-35(34)41-36(37)27-29-26-31(25-28-19-22-38(23-20-28)21-12-24-40(2,3)4)39(30-13-6-5-7-14-30)33-16-9-8-15-32(29)33;1-36-28-12-7-8-13-30(28)41-32(36)20-24-19-25(21-33-37(2)29-16-15-23(22-35)18-31(29)42-33)38(17-9-3-4-14-34(39)40)27-11-6-5-10-26(24)27;1-31(2)26-15-12-24(13-16-26)14-17-27-22-25(18-20-33(27)19-9-21-34(4,5)6)23-30-32(3)28-10-7-8-11-29(28)35-30;1-22(2)15-11-14(13-25-21(23)24)9-10-16(15)26(3)19(22)12-20-27(4)17-7-5-6-8-18(17)28-20/h4-9,12,14-20,23-24,26-28H,10-11,13,21-22,25H2,1-3H3;5-23H,24,38H2,1-4H3;5-11,13-20,22-23,25-27H,12,21,24H2,1-4H3;5-8,10-13,15-16,18-21H,3-4,9,14,17,22,35H2,1-2H3;7-8,10-18,20,22-23H,9,19,21H2,1-6H3;5-12H,13H2,1-4H3,(H4,23,24,25)/q+2;+1;+2;;+2;+1/p+2
InChIKeyKWEHWQVEZCDBIH-UHFFFAOYSA-P
MW3187.51 g/mol
LogP38.17
Rot. Bonds38

About 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium

6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium (PubChem CID 159258262) has the molecular formula C197H213N25O2S7+10 and a molecular weight of 3187.51 g/mol. Its IUPAC name is 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Name6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium
PubChem CID159258262
Molecular FormulaC197H213N25O2S7+10
Molecular Weight3187.51 g/mol
Exact Mass3184.53
IUPAC Name6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium
SMILESCN(C)c1ccc(/C=C/c2cc(C=C3Sc4ccccc4N3C)cc[n+]2CCC[N+](C)(C)C)cc1.CN1C(=CC2=CC(=Cc3cc[n+](CCC[N+](C)(C)C)cc3)N(c3ccccc3)c3ccccc32)Sc2ccccc21.CN1C(=Cc2cc(/C=C3/Sc4cc(CN)ccc4N3C)[n+](CCCCCC(=O)O)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc(/C=C3\N(C)c4ccc(CN)cc4C3(C)C)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(C)c2cc(C[NH+]=C(N)N)ccc21.C[N+](C)(C)CCC[n+]1ccc(C=C2C=C(C=C3Sc4cccc5c4N3CCC5)c3ccccc3N2c2ccccc2)cc1
InChIInChI=1S/C38H40N4S.C37H35N4S.C36H38N4S.C34H34N4O2S2.C30H38N4S.C22H26N5S/c1-42(2,3)25-11-21-39-23-19-29(20-24-39)26-33-27-31(28-37-40-22-10-13-30-12-9-18-36(43-37)38(30)40)34-16-7-8-17-35(34)41(33)32-14-5-4-6-15-32;1-37(2)30-20-25(24-38)18-19-32(30)39(3)35(37)23-28-21-26(22-36-40(4)33-16-10-11-17-34(33)42-36)29-14-8-9-15-31(29)41(28)27-12-6-5-7-13-27;1-37-34-17-10-11-18-35(34)41-36(37)27-29-26-31(25-28-19-22-38(23-20-28)21-12-24-40(2,3)4)39(30-13-6-5-7-14-30)33-16-9-8-15-32(29)33;1-36-28-12-7-8-13-30(28)41-32(36)20-24-19-25(21-33-37(2)29-16-15-23(22-35)18-31(29)42-33)38(17-9-3-4-14-34(39)40)27-11-6-5-10-26(24)27;1-31(2)26-15-12-24(13-16-26)14-17-27-22-25(18-20-33(27)19-9-21-34(4,5)6)23-30-32(3)28-10-7-8-11-29(28)35-30;1-22(2)15-11-14(13-25-21(23)24)9-10-16(15)26(3)19(22)12-20-27(4)17-7-5-6-8-18(17)28-20/h4-9,12,14-20,23-24,26-28H,10-11,13,21-22,25H2,1-3H3;5-23H,24,38H2,1-4H3;5-11,13-20,22-23,25-27H,12,21,24H2,1-4H3;5-8,10-13,15-16,18-21H,3-4,9,14,17,22,35H2,1-2H3;7-8,10-18,20,22-23H,9,19,21H2,1-6H3;5-12H,13H2,1-4H3,(H4,23,24,25)/q+2;+1;+2;;+2;+1/p+2
InChIKeyKWEHWQVEZCDBIH-UHFFFAOYSA-P
XLogP38.17
TPSA214.27 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003187.51
LogP ≤ 538.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium?
The IUPAC name of 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium (CID 159258262) is 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium is CN(C)c1ccc(/C=C/c2cc(C=C3Sc4ccccc4N3C)cc[n+]2CCC[N+](C)(C)C)cc1.CN1C(=CC2=CC(=Cc3cc[n+](CCC[N+](C)(C)C)cc3)N(c3ccccc3)c3ccccc32)Sc2ccccc21.CN1C(=Cc2cc(/C=C3/Sc4cc(CN)ccc4N3C)[n+](CCCCCC(=O)O)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc(/C=C3\N(C)c4ccc(CN)cc4C3(C)C)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(C)c2cc(C[NH+]=C(N)N)ccc21.C[N+](C)(C)CCC[n+]1ccc(C=C2C=C(C=C3Sc4cccc5c4N3CCC5)c3ccccc3N2c2ccccc2)cc1.
What is the InChIKey of 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium?
The InChIKey is KWEHWQVEZCDBIH-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H40N4S.C37H35N4S.C36H38N4S.C34H34N4O2S2.C30H38N4S.C22H26N5S/c1-42(2,3)25-11-21-39-23-19-29(20-24-39)26-33-27-31(28-37-40-22-10-13-30-12-9-18-36(43-37)38(30)40)34-16-7-8-17-35(34)41(33)32-14-5-4-6-15-32;1-37(2)30-20-25(24-38)18-19-32(30)39(3)35(37)23-28-21-26(22-36-40(4)33-16-10-11-17-34(33)42-36)29-14-8-9-15-31(29)41(28)27-12-6-5-7-13-27;1-37-34-17-10-11-18-35(34)41-36(37)27-29-26-31(25-28-19-22-38(23-20-28)21-12-24-40(2,3)4)39(30-13-6-5-7-14-30)33-16-9-8-15-32(29)33;1-36-28-12-7-8-13-30(28)41-32(36)20-24-19-25(21-33-37(2)29-16-15-23(22-35)18-31(29)42-33)38(17-9-3-4-14-34(39)40)27-11-6-5-10-26(24)27;1-31(2)26-15-12-24(13-16-26)14-17-27-22-25(18-20-33(27)19-9-21-34(4,5)6)23-30-32(3)28-10-7-8-11-29(28)35-30;1-22(2)15-11-14(13-25-21(23)24)9-10-16(15)26(3)19(22)12-20-27(4)17-7-5-6-8-18(17)28-20/h4-9,12,14-20,23-24,26-28H,10-11,13,21-22,25H2,1-3H3;5-23H,24,38H2,1-4H3;5-11,13-20,22-23,25-27H,12,21,24H2,1-4H3;5-8,10-13,15-16,18-21H,3-4,9,14,17,22,35H2,1-2H3;7-8,10-18,20,22-23H,9,19,21H2,1-6H3;5-12H,13H2,1-4H3,(H4,23,24,25)/q+2;+1;+2;;+2;+1/p+2.
What are the key properties of 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium?
6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium has a molecular weight of 3187.51 g/mol, XLogP of 38.17, 38 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-[6-(aminomethyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoic acid;diaminomethylidene-[[1,3,3-trimethyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]indol-5-yl]methyl]azanium;3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;[(2Z)-1,3,3-trimethyl-2-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]methylidene]indol-5-yl]methanamine;trimethyl-[3-[4-[[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;trimethyl-[3-[4-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 159258262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).